4  3  0  0  0  0  0  0  0  0  1 V2000
    1.9950    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3292   -1.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9950   -2.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
M  END
>  <DSSTox_RID>
21482

>  <DSSTox_CID>
1482

>  <DSSTox_Generic_SID>
21482

>  <DSSTox_FileID>
1_DBPCAN_v4b

>  <STRUCTURE_Formula>
C3H6O

>  <STRUCTURE_MolecularWeight>
58.0791

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Acetone

>  <TestSubstance_CASRN>
67-64-1

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
blank

>  <STRUCTURE_ChemicalName_IUPAC>
acetone

>  <STRUCTURE_SMILES>
CC(=O)C

>  <STRUCTURE_Parent_SMILES>
CC(=O)C

>  <STRUCTURE_InChI>
InChI=1/C3H6O/c1-3(2)4/h1-2H3

>  <STRUCTURE_InChIKey>
CSCPPACGZOOCGX-UHFFFAOYAF

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated ketones

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Used as a vehicle or negative control in many dermal carcinogenicity studies.  Non-halogenated; monoketone functional group not generally associated with carcinogenicity.

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Analog_ChemicalName>
blank

>  <Analog_CASRN>
blank

>  <Analog_SMILES>
blank

>  <Note_DBPCAN>
blank

$$$$

  9  9  0  0  0  0  0  0  0  0  1 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3283    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9925   -1.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3269   -1.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9910    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3194    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9836   -1.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3194   -2.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9910   -2.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
>  <DSSTox_RID>
21483

>  <DSSTox_CID>
1483

>  <DSSTox_Generic_SID>
21483

>  <DSSTox_FileID>
2_DBPCAN_v4b

>  <STRUCTURE_Formula>
C8H8O

>  <STRUCTURE_MolecularWeight>
120.1506

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Benzeneacetaldehyde

>  <TestSubstance_CASRN>
122-78-1

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
phenylacetaldehyde

>  <STRUCTURE_SMILES>
O=CCC1=CC=CC=C1

>  <STRUCTURE_Parent_SMILES>
O=CCC1=CC=CC=C1

>  <STRUCTURE_InChI>
InChI=1/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2

>  <STRUCTURE_InChIKey>
DTUQWGWMVIHBKE-UHFFFAOYAO

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated aldehydes

>  <ActivityScore_DBPCAN>
10

>  <ActivityOutcome_DBPCAN>
inconclusive

>  <ActivityConcernLevel_Carcinogenicity>
Marginal

>  <ActivityConcernLevel_Rationale>
Limited structural analogy to benzaldehyde which is a carcinogen (w+).  Concern is less because this compound is aralkyl not aryl.

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Analog_ChemicalName>
benzaldehyde

>  <Analog_CASRN>
100-52-7

>  <Analog_SMILES>
c1ccccc1C=O

$$$$

 12 12  0  0  0  0  0  0  0  0  1 V2000
    4.6548   -2.3041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9891   -3.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6579   -3.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9969   -4.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6656   -4.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6656   -2.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9969   -2.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6579   -1.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9969    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9891   -1.1544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6548   -4.6082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
>  <DSSTox_RID>
21484

>  <DSSTox_CID>
1484

>  <DSSTox_Generic_SID>
21484

>  <DSSTox_FileID>
3_DBPCAN_v4b

>  <STRUCTURE_Formula>
C8H6O4

>  <STRUCTURE_MolecularWeight>
166.1308

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
1,2-Benzenedicarboxylic acid

>  <TestSubstance_CASRN>
88-99-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
phthalic acid

>  <STRUCTURE_SMILES>
OC(C1=CC=CC=C1C(O)=O)=O

>  <STRUCTURE_Parent_SMILES>
OC(C1=CC=CC=C1C(O)=O)=O

>  <STRUCTURE_InChI>
InChI=1/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)/f/h9,11H

>  <STRUCTURE_InChIKey>
XNGIFLGASWRNHJ-FLKJISBTCG

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated acids

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Hydrophilic thus rapidly excreted.  Functional groups not generally associated with carcinogenicity.  Also, hydrolysis product of phthalic anhydride which has a negative rodent oral study.

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Analog_ChemicalName>
phthalic anhydride

>  <Analog_CASRN>
85-44-9

>  <Analog_SMILES>
c12ccccc1C(=O)OC2(=O)

>  <Note_DBPCAN>
Phthalic acid

$$$$

 12 12  0  0  0  0  0  0  0  0  1 V2000
    6.9082   -1.9896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7546   -2.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6078   -1.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4541   -2.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3004   -1.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1537   -2.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1537   -3.9861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3004   -0.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4541    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6078   -0.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7546   -3.9861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
>  <DSSTox_RID>
21485

>  <DSSTox_CID>
1485

>  <DSSTox_Generic_SID>
21485

>  <DSSTox_FileID>
4_DBPCAN_v4b

>  <STRUCTURE_Formula>
C8H6O4

>  <STRUCTURE_MolecularWeight>
166.1308

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
1,3-Benzenedicarboxylic acid

>  <TestSubstance_CASRN>
121-91-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
isophthalic acid

>  <STRUCTURE_SMILES>
OC(C1=CC(C(O)=O)=CC=C1)=O

>  <STRUCTURE_Parent_SMILES>
OC(C1=CC(C(O)=O)=CC=C1)=O

>  <STRUCTURE_InChI>
InChI=1/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)/f/h9,11H

>  <STRUCTURE_InChIKey>
QQVIHTHCMHWDBS-FLKJISBTCH

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated acids

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Hydrophilic thus rapidly excreted.  Functional groups not generally associated with carcinogenicity.

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Note_DBPCAN>
Isophthalic acid

$$$$

 15 15  0  0  0  0  0  0  0  0  1 V2000
    0.0000   -4.6067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6630   -3.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9960   -3.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6590   -2.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9960   -1.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6630   -1.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6590    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851   -2.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551   -3.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851   -4.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6590   -4.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9960   -5.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6590   -6.9066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6630   -5.7532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <DSSTox_RID>
21486

>  <DSSTox_CID>
1486

>  <DSSTox_Generic_SID>
21486

>  <DSSTox_FileID>
5_DBPCAN_v4b

>  <STRUCTURE_Formula>
C9H6O6

>  <STRUCTURE_MolecularWeight>
210.1428

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
1,2,3-Benzenetricarboxylic acid

>  <TestSubstance_CASRN>
36362-97-7

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
benzene-1,2,3-tricarboxylic acid

>  <STRUCTURE_SMILES>
O=C(C(C(C(O)=O)=CC=C1)=C1C(O)=O)O

>  <STRUCTURE_Parent_SMILES>
O=C(C(C(C(O)=O)=CC=C1)=C1C(O)=O)O

>  <STRUCTURE_InChI>
InChI=1/C9H6O6/c10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)/f/h10,12,14H

>  <STRUCTURE_InChIKey>
UJMDYLWCYJJYMO-TUSFSZEUCH

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated acids

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Multiple hydrophilic groups, unlikely to be absorbed, rapid excretion.

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Note_DBPCAN>
Hemimellitic acid

$$$$

 15 15  0  0  0  0  0  0  0  0  1 V2000
    0.0000   -4.6067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6630   -3.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9960   -3.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6590   -2.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851   -2.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551   -1.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9811   -1.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551   -3.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851   -4.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6590   -4.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9960   -5.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6630   -5.7532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6590   -6.9066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <DSSTox_RID>
21487

>  <DSSTox_CID>
1487

>  <DSSTox_Generic_SID>
21487

>  <DSSTox_FileID>
6_DBPCAN_v4b

>  <STRUCTURE_Formula>
C9H6O6

>  <STRUCTURE_MolecularWeight>
210.1403

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
1,2,4-Benzenetricarboxylic acid

>  <TestSubstance_CASRN>
528-44-9

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
benzene-1,2,4-tricarboxylic acid

>  <STRUCTURE_SMILES>
O=C(C(C=C(C(O)=O)C=C1)=C1C(O)=O)O

>  <STRUCTURE_Parent_SMILES>
O=C(C(C=C(C(O)=O)C=C1)=C1C(O)=O)O

>  <STRUCTURE_InChI>
InChI=1/C9H6O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)/f/h10,12,14H

>  <STRUCTURE_InChIKey>
ARCGXLSVLAOJQL-TUSFSZEUCD

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated acids

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Multiple hydrophilic groups, unlikely to be absorbed, rapid excretion.

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Note_DBPCAN>
Trimellitic acid

$$$$

 15 15  0  0  0  0  0  0  0  0  1 V2000
    0.0000   -4.6067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6630   -3.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9960   -3.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6590   -2.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851   -2.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551   -1.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9811   -1.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551   -3.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851   -4.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551   -5.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9811   -5.7532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851   -6.9066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6590   -4.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <DSSTox_RID>
21488

>  <DSSTox_CID>
1488

>  <DSSTox_Generic_SID>
21488

>  <DSSTox_FileID>
7_DBPCAN_v4b

>  <STRUCTURE_Formula>
C9H6O6

>  <STRUCTURE_MolecularWeight>
210.1428

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
1,3,5-Benzenetricarboxylic acid

>  <TestSubstance_CASRN>
554-95-0

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
benzene-1,3,5-tricarboxylic acid

>  <STRUCTURE_SMILES>
O=C(O)C1=CC(C(O)=O)=CC(C(O)=O)=C1

>  <STRUCTURE_Parent_SMILES>
O=C(O)C1=CC(C(O)=O)=CC(C(O)=O)=C1

>  <STRUCTURE_InChI>
InChI=1/C9H6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)/f/h10,12,14H

>  <STRUCTURE_InChIKey>
QMKYBPDZANOJGF-TUSFSZEUCZ

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated acids

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Multiple hydrophilic groups, unlikely to be absorbed, rapid excretion.

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Note_DBPCAN>
Trimesic acid

$$$$

 10 11  0  0  0  0  0  0  0  0  1 V2000
    2.3039   -1.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1519   -2.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1519    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3039   -0.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4558    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6078   -0.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6078   -1.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4558   -2.6587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <DSSTox_RID>
21489

>  <DSSTox_CID>
1489

>  <DSSTox_Generic_SID>
21489

>  <DSSTox_FileID>
8_DBPCAN_v4b

>  <STRUCTURE_Formula>
C8H6O2

>  <STRUCTURE_MolecularWeight>
134.1342

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
1,4-Benzodioxin

>  <TestSubstance_CASRN>
255-37-8

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1,4-benzodioxine

>  <STRUCTURE_SMILES>
C1(C=CC=C2)=C2OC=CO1

>  <STRUCTURE_Parent_SMILES>
C1(C=CC=C2)=C2OC=CO1

>  <STRUCTURE_InChI>
InChI=1/C8H6O2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H

>  <STRUCTURE_InChIKey>
HPARLNRMYDSBNO-UHFFFAOYAC

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated aromatics

>  <ActivityScore_DBPCAN>
30

>  <ActivityOutcome_DBPCAN>
active

>  <ActivityConcernLevel_Carcinogenicity>
Low-Moderate

>  <ActivityConcernLevel_Rationale>
Potential intercalator; limited structural analogy to 1,4-dioxane which is a rodent carcinogen.

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Analog_ChemicalName>
1,4-dioxane

>  <Analog_CASRN>
123-91-1

>  <Analog_SMILES>
C1OCCOC1

$$$$

  9  9  0  0  0  0  0  0  0  0  1 V2000
    0.0000   -2.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6655   -1.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9965   -1.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6574    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9884    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6539   -1.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9884   -2.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6574   -2.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
>  <DSSTox_RID>
21490

>  <DSSTox_CID>
143

>  <DSSTox_Generic_SID>
20143

>  <DSSTox_FileID>
9_DBPCAN_v4b

>  <STRUCTURE_Formula>
C7H6O2

>  <STRUCTURE_MolecularWeight>
122.1213

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent 

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Benzoic acid

>  <TestSubstance_CASRN>
65-85-0

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
benzoic acid

>  <STRUCTURE_SMILES>
OC(=O)C1=CC=CC=C1

>  <STRUCTURE_Parent_SMILES>
OC(=O)C1=CC=CC=C1

>  <STRUCTURE_InChI>
InChI=1/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/f/h8H

>  <STRUCTURE_InChIKey>
WPYMKLBDIGXBTP-FZOZFQFYCI

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated acids

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Hydrophilic group leading to poor absorption and rapid excretion.  Functional groups not generally associated with carcinogenicity.  FDA food additive.

>  <ActivityConcernLevel_RationaleSource>
author communication

$$$$

  8  8  0  0  0  0  0  0  0  0  1 V2000
    0.0000   -1.1545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300   -1.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6600   -1.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3201   -1.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551   -2.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3250   -2.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
>  <DSSTox_RID>
21491

>  <DSSTox_CID>
1491

>  <DSSTox_Generic_SID>
21491

>  <DSSTox_FileID>
10_DBPCAN_v4b

>  <STRUCTURE_Formula>
C7H5N

>  <STRUCTURE_MolecularWeight>
103.1213

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Benzonitrile

>  <TestSubstance_CASRN>
100-47-0

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
benzonitrile

>  <STRUCTURE_SMILES>
N#CC1=CC=CC=C1

>  <STRUCTURE_Parent_SMILES>
N#CC1=CC=CC=C1

>  <STRUCTURE_InChI>
InChI=1/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H

>  <STRUCTURE_InChIKey>
JFDZBHWFFUWGJE-UHFFFAOYAY

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated aromatics

>  <ActivityScore_DBPCAN>
10

>  <ActivityOutcome_DBPCAN>
inconclusive

>  <ActivityConcernLevel_Carcinogenicity>
Marginal

>  <ActivityConcernLevel_Rationale>
Limited structural analogy to chlorobenzene, which has been shown to have negative or equivocal cancer data.

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Analog_ChemicalName>
chlorobenzene

>  <Analog_CASRN>
108-90-7

>  <Analog_SMILES>
c1ccccc1Cl

$$$$

  9  9  0  0  0  0  0  0  0  0  1 V2000
    0.0000   -1.3304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1518   -1.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3037   -2.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4555   -1.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4555   -0.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6073    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7591   -0.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7591   -1.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6073   -2.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
>  <DSSTox_RID>
21492

>  <DSSTox_CID>
1492

>  <DSSTox_Generic_SID>
21492

>  <DSSTox_FileID>
11_DBPCAN_v4b

>  <STRUCTURE_Formula>
C8H7N

>  <STRUCTURE_MolecularWeight>
117.1479

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Benzyl cyanide

>  <TestSubstance_CASRN>
140-29-4

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
phenylacetonitrile

>  <STRUCTURE_SMILES>
N#CCC1=CC=CC=C1

>  <STRUCTURE_Parent_SMILES>
N#CCC1=CC=CC=C1

>  <STRUCTURE_InChI>
InChI=1/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H2

>  <STRUCTURE_InChIKey>
SUSQOBVLVYHIEX-UHFFFAOYAJ

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated aromatics

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Functional groups not generally associated with carcinogenicity.  

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Note_DBPCAN>
Phenylacetonitrile

$$$$

 16 16  0  0  0  0  0  0  0  0  1 V2000
    5.1380   -0.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1380   -2.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4710   -2.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8114   -2.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449   -3.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8183   -3.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1518   -4.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3037   -5.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4853   -5.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1518   -2.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8114   -4.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449   -1.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8183   -1.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1518    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1380   -3.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 14  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <DSSTox_RID>
21493

>  <DSSTox_CID>
1493

>  <DSSTox_Generic_SID>
21493

>  <DSSTox_FileID>
12_DBPCAN_v4b

>  <STRUCTURE_Formula>
C14H20O2

>  <STRUCTURE_MolecularWeight>
220.3108

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
2,6-Bis-(1,1-dimethylethyl)-2,5-cyclohexadiene-1,4-dione

>  <TestSubstance_CASRN>
719-22-2

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2,6-di-tert-butylbenzo-1,4-quinone

>  <STRUCTURE_SMILES>
CC(C)(C(C(C(C(C)(C)C)=C1)=O)=CC1=O)C

>  <STRUCTURE_Parent_SMILES>
CC(C)(C(C(C(C(C)(C)C)=C1)=O)=CC1=O)C

>  <STRUCTURE_InChI>
InChI=1/C14H20O2/c1-13(2,3)10-7-9(15)8-11(12(10)16)14(4,5)6/h7-8H,1-6H3

>  <STRUCTURE_InChIKey>
RDQSIADLBQFVMY-UHFFFAOYAS

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated aromatics

>  <ActivityScore_DBPCAN>
10

>  <ActivityOutcome_DBPCAN>
inconclusive

>  <ActivityConcernLevel_Carcinogenicity>
Marginal

>  <ActivityConcernLevel_Rationale>
Limited structural analogy to its reduction product hydroquinone, a rodent carcinogen; t-butyl groups lead to reduced concern due to steric hindrance and imparting free radical scavenging activity.

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Analog_ChemicalName>
quinone

>  <Analog_CASRN>
106-51-4

>  <Analog_SMILES>
C1(=O)C=CC(=O)C=C1

>  <Note_DBPCAN>
2,6-tert-Butyl-1,4-benzoquinone

$$$$

 12 12  0  0  0  0  0  0  0  0  1 V2000
    2.6579   -4.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9969   -3.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6656   -3.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6579   -2.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9969   -1.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6656   -1.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9891   -2.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6548   -3.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9891   -4.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
>  <DSSTox_RID>
21494

>  <DSSTox_CID>
1494

>  <DSSTox_Generic_SID>
21494

>  <DSSTox_FileID>
13_DBPCAN_v4b

>  <STRUCTURE_Formula>
C12H14

>  <STRUCTURE_MolecularWeight>
158.2426

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
1,2-Bis(1-methylethenyl)-benzene

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1,2-diisopropenylbenzene

>  <STRUCTURE_SMILES>
C1=C(C(C)=C)C(C(C)=C)=CC=C1

>  <STRUCTURE_Parent_SMILES>
C1=C(C(C)=C)C(C(C)=C)=CC=C1

>  <STRUCTURE_InChI>
InChI=1/C12H14/c1-9(2)11-7-5-6-8-12(11)10(3)4/h5-8H,1,3H2,2,4H3

>  <STRUCTURE_InChIKey>
HIACAHMKXQESOV-UHFFFAOYAH

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated aromatics

>  <ActivityScore_DBPCAN>
10

>  <ActivityOutcome_DBPCAN>
inconclusive

>  <ActivityConcernLevel_Carcinogenicity>
Marginal

>  <ActivityConcernLevel_Rationale>
Limited structural analogy to styrene, which is a weak to marginally active rodent carcinogen; concern mitigated by steric hindrance by methyl groups.

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Analog_ChemicalName>
styrene

>  <Analog_CASRN>
100-42-5

>  <Analog_SMILES>
c1ccccc1C=C

$$$$

  5  4  0  0  0  0  0  0  0  0  1 V2000
    2.3056    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3056   -1.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4567   -1.9945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1511   -1.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3308    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
>  <DSSTox_RID>
21495

>  <DSSTox_CID>
1495

>  <DSSTox_Generic_SID>
21495

>  <DSSTox_FileID>
14_DBPCAN_v4b

>  <STRUCTURE_Formula>
C2H3BrO2

>  <STRUCTURE_MolecularWeight>
138.948

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Bromoacetic acid

>  <TestSubstance_CASRN>
79-08-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
bromoacetic acid

>  <STRUCTURE_SMILES>
O=C(O)CBr

>  <STRUCTURE_Parent_SMILES>
O=C(O)CBr

>  <STRUCTURE_InChI>
InChI=1/C2H3BrO2/c3-1-2(4)5/h1H2,(H,4,5)/f/h4H

>  <STRUCTURE_InChIKey>
KDPAWGWELVVRCH-JLSKMEETCD

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Haloacids

>  <ActivityScore_DBPCAN>
10

>  <ActivityOutcome_DBPCAN>
inconclusive

>  <ActivityConcernLevel_Carcinogenicity>
Marginal

>  <ActivityConcernLevel_Rationale>
This compound is structurally analogous to chloroacetic acid which has negative bioassay data.  Mixed genotoxicity data (-Ames, +ML, +SCE, -CA).

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Analog_ChemicalName>
chloroacetic acid

>  <Analog_CASRN>
79-11-8

>  <Analog_SMILES>
ClCC(=O)O

>  <Note_DBPCAN>
National Occurrence Data chemical list provided in Table 1 of Main Citation

$$$$

  4  3  0  0  0  0  0  0  0  0  1 V2000
    0.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.6652   -1.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9956   -1.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3260   -1.1508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  3  0  0  0  0
M  END
>  <DSSTox_RID>
21496

>  <DSSTox_CID>
1496

>  <DSSTox_Generic_SID>
21496

>  <DSSTox_FileID>
15_DBPCAN_v4b

>  <STRUCTURE_Formula>
C2H2BrN

>  <STRUCTURE_MolecularWeight>
119.948

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Bromoacetonitrile

>  <TestSubstance_CASRN>
590-17-0

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
bromoacetonitrile

>  <STRUCTURE_SMILES>
BrCC#N

>  <STRUCTURE_Parent_SMILES>
BrCC#N

>  <STRUCTURE_InChI>
InChI=1/C2H2BrN/c3-1-2-4/h1H2

>  <STRUCTURE_InChIKey>
REXUYBKPWIPONM-UHFFFAOYAZ

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Halonitriles

>  <ActivityScore_DBPCAN>
30

>  <ActivityOutcome_DBPCAN>
active

>  <ActivityConcernLevel_Carcinogenicity>
Low-Moderate

>  <ActivityConcernLevel_Rationale>
This compound has an active bromine but negative or mixed genotoxicity data (69,83,84), due possibly to its cytotoxicity.  

>  <ActivityConcernLevel_RationaleSource>
EHP Table 7

$$$$

  2  1  0  0  0  0  0  0  0  0  1 V2000
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
M  END
>  <DSSTox_RID>
21497

>  <DSSTox_CID>
1497

>  <DSSTox_Generic_SID>
21497

>  <DSSTox_FileID>
16_DBPCAN_v4b

>  <STRUCTURE_Formula>
H2BrN

>  <STRUCTURE_MolecularWeight>
95.9265

>  <STRUCTURE_ChemicalType>
inorganic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Bromoamine

>  <TestSubstance_CASRN>
14519-10-9

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
bromamide

>  <STRUCTURE_SMILES>
NBr

>  <STRUCTURE_Parent_SMILES>
NBr

>  <STRUCTURE_InChI>
InChI=1/BrH2N/c1-2/h2H2

>  <STRUCTURE_InChIKey>
FNXLCIKXHOPCKH-UHFFFAOYAJ

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Haloamines and haloamides

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Structural analogy to chloroamine which has negative cancer bioassay data.

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Analog_ChemicalName>
chloroamine

>  <Analog_CASRN>
10599-90-3

>  <Analog_SMILES>
NCl

$$$$

 10 11  0  0  0  0  0  0  0  0  1 V2000
    0.0000   -0.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1533    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1533   -2.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3066   -0.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3066   -1.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3518   -1.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6812   -1.3294    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.5678   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5678   -2.4032    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <DSSTox_RID>
21498

>  <DSSTox_CID>
1498

>  <DSSTox_Generic_SID>
21498

>  <DSSTox_FileID>
17_DBPCAN_v4b

>  <STRUCTURE_Formula>
C7H4BrNS

>  <STRUCTURE_MolecularWeight>
214.0793

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
2-Bromobenzothiazole

>  <TestSubstance_CASRN>
2516-40-7

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-bromo-1,3-benzothiazole

>  <STRUCTURE_SMILES>
BrC1=NC2=C(C=CC=C2)S1

>  <STRUCTURE_Parent_SMILES>
BrC1=NC2=C(C=CC=C2)S1

>  <STRUCTURE_InChI>
InChI=1/C7H4BrNS/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H

>  <STRUCTURE_InChIKey>
DRLMMVPCYXFPEP-UHFFFAOYAW

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Halogenated aromatics

>  <ActivityScore_DBPCAN>
30

>  <ActivityOutcome_DBPCAN>
active

>  <ActivityConcernLevel_Carcinogenicity>
Low-Moderate

>  <ActivityConcernLevel_Rationale>
Molecular structure suggestive of intercalating activity.

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Note_DBPCAN>
Source used invalid CASRN [2515-40-7]; structure modified v4b

$$$$

  5  4  0  0  0  0  0  0  0  0  1 V2000
    3.4567   -1.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3056   -1.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3056    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.1511   -1.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
>  <DSSTox_RID>
21499

>  <DSSTox_CID>
1499

>  <DSSTox_Generic_SID>
21499

>  <DSSTox_FileID>
18_DBPCAN_v4b

>  <STRUCTURE_Formula>
C4H9Br

>  <STRUCTURE_MolecularWeight>
137.0191

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
2-Bromobutane

>  <TestSubstance_CASRN>
78-76-2

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-bromobutane

>  <STRUCTURE_SMILES>
CC(Br)CC

>  <STRUCTURE_Parent_SMILES>
CC(Br)CC

>  <STRUCTURE_InChI>
InChI=1/C4H9Br/c1-3-4(2)5/h4H,3H2,1-2H3

>  <STRUCTURE_InChIKey>
UPSXAPQYNGXVBF-UHFFFAOYAN

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Haloalkanes and haloalkenes

>  <ActivityScore_DBPCAN>
30

>  <ActivityOutcome_DBPCAN>
active

>  <ActivityConcernLevel_Carcinogenicity>
Low-Moderate

>  <ActivityConcernLevel_Rationale>
Positive lung adenoma assay and positive Ames assay (56).  The internal location of bromine may limit its genotoxic potential.  

>  <ActivityConcernLevel_RationaleSource>
EHP Table 6

>  <Note_DBPCAN>
sec-Butyl bromide

$$$$

  5  4  0  0  0  0  0  0  0  0  1 V2000
    1.9939   -3.4556    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.3304   -2.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3049    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9939   -1.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6608    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  3  0  0  0  0
M  END
>  <DSSTox_RID>
21500

>  <DSSTox_CID>
1500

>  <DSSTox_Generic_SID>
21500

>  <DSSTox_FileID>
19_DBPCAN_v4b

>  <STRUCTURE_Formula>
C2HBrClN

>  <STRUCTURE_MolecularWeight>
154.3936

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Bromochloroacetonitrile

>  <TestSubstance_CASRN>
83463-62-1

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
bromo(chloro)acetonitrile

>  <STRUCTURE_SMILES>
BrC(Cl)C#N

>  <STRUCTURE_Parent_SMILES>
BrC(Cl)C#N

>  <STRUCTURE_InChI>
InChI=1/C2HBrClN/c3-2(4)1-5/h2H

>  <STRUCTURE_InChIKey>
BMWPPNAUMLRKML-UHFFFAOYAC

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Halonitriles

>  <ActivityScore_DBPCAN>
50

>  <ActivityOutcome_DBPCAN>
active

>  <ActivityConcernLevel_Carcinogenicity>
Moderate

>  <ActivityConcernLevel_Rationale>
This compound has active halogens.  Positive skin tumor initiator (80), positive in lung adenoma assay (81), and positive genotoxicity (SOS, Ames, sister chromatid exchange, newt micronucleus) data (47,69,80,82-84).

>  <ActivityConcernLevel_RationaleSource>
EHP Table 7

>  <Note_DBPCAN>
National Occurrence Data chemical list provided in Table 1 of Main Citation

$$$$

  3  2  0  0  0  0  0  0  0  0  1 V2000
    1.1518   -0.6649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4869   -1.8168    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
M  END
>  <DSSTox_RID>
21501

>  <DSSTox_CID>
1501

>  <DSSTox_Generic_SID>
21501

>  <DSSTox_FileID>
20_DBPCAN_v4b

>  <STRUCTURE_Formula>
HBrClN

>  <STRUCTURE_MolecularWeight>
130.3716

>  <STRUCTURE_ChemicalType>
inorganic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Bromochloroamine

>  <TestSubstance_CASRN>
77352-23-9

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
bromo(chloro)amine

>  <STRUCTURE_SMILES>
N(Cl)Br

>  <STRUCTURE_Parent_SMILES>
N(Cl)Br

>  <STRUCTURE_InChI>
InChI=1/BrClHN/c1-3-2/h3H

>  <STRUCTURE_InChIKey>
SXRWJOLQEBEZCM-UHFFFAOYAT

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Haloamines and haloamides

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Structural analogy to chloroamine which has negative cancer bioassay data.  

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Analog_ChemicalName>
chloroamine

>  <Analog_CASRN>
10599-90-3

>  <Analog_SMILES>
NCl

$$$$

  4  3  0  0  0  0  0  0  0  0  1 V2000
    1.9950    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3292   -1.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9950   -2.3037    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1518    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
M  END
>  <DSSTox_RID>
21502

>  <DSSTox_CID>
1502

>  <DSSTox_Generic_SID>
21502

>  <DSSTox_FileID>
21_DBPCAN_v4b

>  <STRUCTURE_Formula>
CHBrClI

>  <STRUCTURE_MolecularWeight>
255.2804

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Bromochloroiodomethane

>  <TestSubstance_CASRN>
34970-00-8

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
bromo(chloro)iodomethane

>  <STRUCTURE_SMILES>
ClC(I)Br

>  <STRUCTURE_Parent_SMILES>
ClC(I)Br

>  <STRUCTURE_InChI>
InChI=1/CHBrClI/c2-1(3)4/h1H

>  <STRUCTURE_InChIKey>
WUHPSARYLVYQOT-UHFFFAOYAF

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Haloalkanes and haloalkenes

>  <ActivityScore_DBPCAN>
50

>  <ActivityOutcome_DBPCAN>
active

>  <ActivityConcernLevel_Carcinogenicity>
Moderate

>  <ActivityConcernLevel_Rationale>
Structural analogy to bromodichloromethane, which is a rodent carcinogen (47).  The iodo group is expected to be a better leaving group than chloro group.  

>  <ActivityConcernLevel_RationaleSource>
EHP Table 6

>  <Analog_ChemicalName>
bromodichloromethane

>  <Analog_CASRN>
75-27-4

>  <Analog_SMILES>
C(Br)(Cl)C

$$$$

  3  2  0  0  0  0  0  0  0  0  1 V2000
    2.3030   -0.6656    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1515    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6656    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
>  <DSSTox_RID>
21503

>  <DSSTox_CID>
1503

>  <DSSTox_Generic_SID>
21503

>  <DSSTox_FileID>
22_DBPCAN_v4b

>  <STRUCTURE_Formula>
CH2BrCl

>  <STRUCTURE_MolecularWeight>
129.3836

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Bromochloromethane

>  <TestSubstance_CASRN>
74-97-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
bromo(chloro)methane

>  <STRUCTURE_SMILES>
ClCBr

>  <STRUCTURE_Parent_SMILES>
ClCBr

>  <STRUCTURE_InChI>
InChI=1/CH2BrCl/c2-1-3/h1H2

>  <STRUCTURE_InChIKey>
JPOXNPPZZKNXOV-UHFFFAOYAI

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Haloalkanes and haloalkenes

>  <ActivityScore_DBPCAN>
50

>  <ActivityOutcome_DBPCAN>
active

>  <ActivityConcernLevel_Carcinogenicity>
Moderate

>  <ActivityConcernLevel_Rationale>
Structural analogy to dichloromethane, which is a rat carcinogen (47).  The brominated compound is expected to be more hazardous than the chlorinated compound because of more favorable leaving tendency and GSH-mediated activation.

>  <ActivityConcernLevel_RationaleSource>
EHP Table 6

>  <Analog_ChemicalName>
dichloromethane

>  <Analog_CASRN>
75-09-2

>  <Analog_SMILES>
C(Cl)Cl

$$$$

  7  6  0  0  0  0  0  0  0  0  1 V2000
    3.4555    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.4555   -1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3037   -1.9950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1518   -1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1518    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6073   -1.9950    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
M  END
>  <DSSTox_RID>
21504

>  <DSSTox_CID>
1504

>  <DSSTox_Generic_SID>
21504

>  <DSSTox_FileID>
23_DBPCAN_v4b

>  <STRUCTURE_Formula>
C3H4BrClO2

>  <STRUCTURE_MolecularWeight>
187.4204

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Bromochloromethyl acetate

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
bromo(chloro)methyl acetate

>  <STRUCTURE_SMILES>
BrC(OC(C)=O)Cl

>  <STRUCTURE_Parent_SMILES>
BrC(OC(C)=O)Cl

>  <STRUCTURE_InChI>
InChI=1/C3H4BrClO2/c1-2(6)7-3(4)5/h3H,1H3

>  <STRUCTURE_InChIKey>
XCSJNAIIUIHCLR-UHFFFAOYAN

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Acetate of haloalcohols

>  <ActivityScore_DBPCAN>
30

>  <ActivityOutcome_DBPCAN>
active

>  <ActivityConcernLevel_Carcinogenicity>
Low-Moderate

>  <ActivityConcernLevel_Rationale>
Hydrolysis may lead to chloro/bromo-acetaldehyde.

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Analog_ChemicalName>
chloroacetaldehyde

>  <Analog_CASRN>
107-20-0

>  <Analog_SMILES>
ClCC=O

$$$$

  6  5  0  0  0  0  0  0  0  0  1 V2000
    1.3307    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9943   -1.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3307   -2.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9943   -3.4563    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3053    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.3250   -1.1509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
M  END
>  <DSSTox_RID>
21505

>  <DSSTox_CID>
1505

>  <DSSTox_Generic_SID>
21505

>  <DSSTox_FileID>
24_DBPCAN_v4b

>  <STRUCTURE_Formula>
C3H4BrClO

>  <STRUCTURE_MolecularWeight>
171.421

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
1,1-Bromochloropropanone

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1-bromo-1-chloroacetone

>  <STRUCTURE_SMILES>
CC(C(Cl)Br)=O

>  <STRUCTURE_Parent_SMILES>
CC(C(Cl)Br)=O

>  <STRUCTURE_InChI>
InChI=1/C3H4BrClO/c1-2(6)3(4)5/h3H,1H3

>  <STRUCTURE_InChIKey>
GUMGYULJBWUBGM-UHFFFAOYAV

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Haloketones

>  <ActivityScore_DBPCAN>
30

>  <ActivityOutcome_DBPCAN>
active

>  <ActivityConcernLevel_Carcinogenicity>
Low-Moderate

>  <ActivityConcernLevel_Rationale>
Structural analogy to 1,1-dichloropropanone but with bromine expected to be a better leaving group than chlorine.  

>  <ActivityConcernLevel_RationaleSource>
EHP Table 9

>  <Analog_ChemicalName>
1,1-dichloropropanone

>  <Analog_CASRN>
NOCAS

>  <Analog_SMILES>
ClC(Cl)C(=O)C

>  <Note_DBPCAN>
1,1-Bromochloroacetone

$$$$

 11 11  0  0  0  0  0  0  0  0  1 V2000
    3.9571   -5.1258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5573   -3.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3262   -2.7884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5573   -1.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9571   -0.4306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2912   -2.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2199   -1.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3430    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.8760    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.2912   -3.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2199   -4.2288    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <DSSTox_RID>
21506

>  <DSSTox_CID>
1506

>  <DSSTox_Generic_SID>
21506

>  <DSSTox_FileID>
25_DBPCAN_v4b

>  <STRUCTURE_Formula>
C5H3Br3O3

>  <STRUCTURE_MolecularWeight>
350.7875

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
3-Bromo-4-(dibromomethyl)-5-hydroxy-2(5H)-furanone

>  <TestSubstance_CASRN>
132059-53-1

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
3-bromo-4-(dibromomethyl)-5-hydroxyfuran-2(5H)-one

>  <STRUCTURE_SMILES>
BrC(Br)C=1C(O)OC(=O)C=1Br

>  <STRUCTURE_Parent_SMILES>
BrC(Br)C=1C(O)OC(=O)C=1Br

>  <STRUCTURE_InChI>
InChI=1/C5H3Br3O3/c6-2-1(3(7)8)4(9)11-5(2)10/h3-4,9H

>  <STRUCTURE_InChIKey>
FAPCZAUMFXUDMS-UHFFFAOYAP

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Halofuranones and related compounds

>  <ActivityScore_DBPCAN>
80

>  <ActivityOutcome_DBPCAN>
active

>  <ActivityConcernLevel_Carcinogenicity>
High-Moderate

>  <ActivityConcernLevel_Rationale>
Structural analogy to MX, which has been shown to be a multitarget carcinogen in the rat (50).  Positive mutagenicity data in the Ames test with potency comparable to that of MX (53).

>  <ActivityConcernLevel_RationaleSource>
EHP Table 5

>  <Analog_ChemicalName>
(MX) 3-chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone

>  <Analog_CASRN>
NOCAS

>  <Analog_SMILES>
OC1OC(C(Cl)C1C(Cl)Cl)=O

>  <Note_DBPCAN>
BMX-3

$$$$

  6  5  0  0  0  0  0  0  0  0  1 V2000
    0.4870    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1503   -1.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8169   -2.3040    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.8169    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3040   -0.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4542   -1.1537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
M  END
>  <DSSTox_RID>
21507

>  <DSSTox_CID>
1507

>  <DSSTox_Generic_SID>
21507

>  <DSSTox_FileID>
26_DBPCAN_v4b

>  <STRUCTURE_Formula>
C2HBrCl2O

>  <STRUCTURE_MolecularWeight>
191.8393

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Bromodichloroacetaldehyde

>  <TestSubstance_CASRN>
34619-29-9

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
bromo(dichloro)acetaldehyde

>  <STRUCTURE_SMILES>
ClC(Br)(Cl)C=O

>  <STRUCTURE_Parent_SMILES>
ClC(Br)(Cl)C=O

>  <STRUCTURE_InChI>
InChI=1/C2HBrCl2O/c3-2(4,5)1-6/h1H

>  <STRUCTURE_InChIKey>
VHCWNORMONAZKG-UHFFFAOYAL

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Haloaldehydes

>  <ActivityScore_DBPCAN>
30

>  <ActivityOutcome_DBPCAN>
active

>  <ActivityConcernLevel_Carcinogenicity>
Low-Moderate

>  <ActivityConcernLevel_Rationale>
This compound has a reactive aldehyde and will oxidize to trihaloacetic acid which may act as a peroxisome proliferator.

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Analog_ChemicalName>
bromodichloroacetic acid

>  <Analog_CASRN>
NOCAS

>  <Analog_SMILES>
ClC(Br)(Cl)C(=O)O

$$$$

  6  5  0  0  0  0  0  0  0  0  1 V2000
    2.6608   -2.6608    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.3284   -2.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3284   -1.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3284    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3284   -3.9892    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6608    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  3  0  0  0  0
M  END
>  <DSSTox_RID>
21508

>  <DSSTox_CID>
1508

>  <DSSTox_Generic_SID>
21508

>  <DSSTox_FileID>
27_DBPCAN_v4b

>  <STRUCTURE_Formula>
C2BrCl2N

>  <STRUCTURE_MolecularWeight>
188.8387

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Bromodichloroacetonitrile

>  <TestSubstance_CASRN>
60523-73-1

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
bromo(dichloro)acetonitrile

>  <STRUCTURE_SMILES>
BrC(C#N)(Cl)Cl

>  <STRUCTURE_Parent_SMILES>
BrC(C#N)(Cl)Cl

>  <STRUCTURE_InChI>
InChI=1/C2BrCl2N/c3-2(4,5)1-6

>  <STRUCTURE_InChIKey>
XDJVVCPVQOCPJI-UHFFFAOYAE

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Halonitriles

>  <ActivityScore_DBPCAN>
30

>  <ActivityOutcome_DBPCAN>
active

>  <ActivityConcernLevel_Carcinogenicity>
Low-Moderate

>  <ActivityConcernLevel_Rationale>
This compound is structurally related to trichloroacetonitrile, with bromine expected to be a better leaving group than chlorine.  

>  <ActivityConcernLevel_RationaleSource>
EHP Table 7

>  <Analog_ChemicalName>
trichloroacetonitrile

>  <Analog_CASRN>
545-06-2

>  <Analog_SMILES>
N#CC(Cl)

$$$$

  7  6  0  0  0  0  0  0  0  0  2 V2000
    0.0000   -1.9956    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.3304   -1.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6608   -1.9956    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3304   -3.3260    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3304   -0.6652    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.1796    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4812    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  CHG  2   5   1   6  -1
M  END
>  <DSSTox_RID>
21509

>  <DSSTox_CID>
1509

>  <DSSTox_Generic_SID>
21509

>  <DSSTox_FileID>
28_DBPCAN_v4b

>  <STRUCTURE_Formula>
CBrCl2NO2

>  <STRUCTURE_MolecularWeight>
208.8265

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Bromodichloronitromethane

>  <TestSubstance_CASRN>
918-01-4

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
bromo(dichloro)nitromethane

>  <STRUCTURE_SMILES>
BrC(Cl)(Cl)[N+]([O-])=O

>  <STRUCTURE_Parent_SMILES>
BrC(Cl)(Cl)[N+]([O-])=O

>  <STRUCTURE_InChI>
InChI=1/CBrCl2NO2/c2-1(3,4)5(6)7

>  <STRUCTURE_InChIKey>
JMZWGJLCNQYBHT-UHFFFAOYAR

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Halonitroalkanes

>  <ActivityScore_DBPCAN>
30

>  <ActivityOutcome_DBPCAN>
active

>  <ActivityConcernLevel_Carcinogenicity>
Low-Moderate

>  <ActivityConcernLevel_Rationale>
This compound is trihalogenated and is structurally analogous to carcinogenic nitromethane and tetranitromethane as well as noncarcinogenic chloropicrin.

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Analog_ChemicalName>
nitromethane

>  <Analog_CASRN>
75-52-5

>  <Analog_SMILES>
[N+](=O)(C)[O-]

$$$$

  7  6  0  0  0  0  0  0  0  0  1 V2000
    0.1796    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3304   -0.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4812    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3304   -1.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6608   -1.9956    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3304   -3.3260    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9956    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
>  <DSSTox_RID>
21510

>  <DSSTox_CID>
1510

>  <DSSTox_Generic_SID>
21510

>  <DSSTox_FileID>
29_DBPCAN_v4b

>  <STRUCTURE_Formula>
C3H3BrCl2O

>  <STRUCTURE_MolecularWeight>
205.8661

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
1-Bromo-1,1-dichloropropanone

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1-bromo-1,1-dichloroacetone

>  <STRUCTURE_SMILES>
O=C(C)C(Cl)(Br)Cl

>  <STRUCTURE_Parent_SMILES>
O=C(C)C(Cl)(Br)Cl

>  <STRUCTURE_InChI>
InChI=1/C3H3BrCl2O/c1-2(7)3(4,5)6/h1H3

>  <STRUCTURE_InChIKey>
AZXDRUXVONQDAS-UHFFFAOYAX

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Haloketones

>  <ActivityScore_DBPCAN>
30

>  <ActivityOutcome_DBPCAN>
active

>  <ActivityConcernLevel_Carcinogenicity>
Low-Moderate

>  <ActivityConcernLevel_Rationale>
Structural analogy to 1,1,1-trichloropropanone.  The halogens are only marginally active.  Concern level at low end of M.

>  <ActivityConcernLevel_RationaleSource>
EHP Table 9

>  <Analog_ChemicalName>
1,1,1-trichloropropanone

>  <Analog_CASRN>
NOCAS

>  <Analog_SMILES>
ClC(Cl)(Cl)C(=O)C

>  <Note_DBPCAN>
1-Bromo-1,1-dichloroacetone

$$$$

  7  6  0  0  0  0  0  0  0  0  2 V2000
    0.1796    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3304   -0.6652    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.3304   -1.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6608   -1.9956    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.3304   -3.3260    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9956    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4812    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
>  <DSSTox_RID>
21511

>  <DSSTox_CID>
1511

>  <DSSTox_Generic_SID>
21511

>  <DSSTox_FileID>
30_DBPCAN_v4b

>  <STRUCTURE_Formula>
CBr3NO2

>  <STRUCTURE_MolecularWeight>
297.7282

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Bromopicrin

>  <TestSubstance_CASRN>
464-10-8

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
tribromo(nitro)methane

>  <STRUCTURE_SMILES>
[O-][N+](C(Br)(Br)Br)=O

>  <STRUCTURE_Parent_SMILES>
[O-][N+](C(Br)(Br)Br)=O

>  <STRUCTURE_InChI>
InChI=1/CBr3NO2/c2-1(3,4)5(6)7

>  <STRUCTURE_InChIKey>
QQZIUHOKWDFXEY-UHFFFAOYAM

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Halonitroalkanes

>  <ActivityScore_DBPCAN>
30

>  <ActivityOutcome_DBPCAN>
active

>  <ActivityConcernLevel_Carcinogenicity>
Low-Moderate

>  <ActivityConcernLevel_Rationale>
This compound is trihalogenated and is structurally analogous to carcinogenic nitromethane and tetranitromethane as well as noncarcinogenic chloropicrin.

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Analog_ChemicalName>
nitromethane

>  <Analog_CASRN>
75-52-5

>  <Analog_SMILES>
[N+](=O)(C)[O-]

>  <Note_DBPCAN>
Tribromonitromethane

$$$$

  7  6  0  0  0  0  0  0  0  0  1 V2000
    0.0000   -0.6638    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.1548    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027   -0.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6122   -0.6638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7601    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9149   -0.6638    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <DSSTox_RID>
21512

>  <DSSTox_CID>
1512

>  <DSSTox_Generic_SID>
21512

>  <DSSTox_FileID>
31_DBPCAN_v4b

>  <STRUCTURE_Formula>
C4H8BrClO

>  <STRUCTURE_MolecularWeight>
187.4636

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
3-Bromopropylchloromethyl ether

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1-bromo-3-(chloromethoxy)propane

>  <STRUCTURE_SMILES>
BrCCCOCCl

>  <STRUCTURE_Parent_SMILES>
BrCCCOCCl

>  <STRUCTURE_InChI>
InChI=1/C4H8BrClO/c5-2-1-3-7-4-6/h1-4H2

>  <STRUCTURE_InChIKey>
UMGFNULODFNOJN-UHFFFAOYAT

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Haloethers

>  <ActivityScore_DBPCAN>
70

>  <ActivityOutcome_DBPCAN>
active

>  <ActivityConcernLevel_Carcinogenicity>
Marginal(oral) High-Moderate(inhaled)

>  <ActivityConcernLevel_Rationale>
Although this compound has a highly reactive chlorine and crosslinking potential via the terminal bromine, it is likely to be unstable in water. 

>  <ActivityConcernLevel_RationaleSource>
author communication

$$$$

  5  4  0  0  0  0  0  0  0  0  1 V2000
    0.0000   -0.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1525    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3050   -0.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6099   -0.6638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
M  END
>  <DSSTox_RID>
21513

>  <DSSTox_CID>
1513

>  <DSSTox_Generic_SID>
21513

>  <DSSTox_FileID>
32_DBPCAN_v4b

>  <STRUCTURE_Formula>
C4H8O

>  <STRUCTURE_MolecularWeight>
72.1057

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Butanal

>  <TestSubstance_CASRN>
123-72-8

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
butyraldehyde

>  <STRUCTURE_SMILES>
CCCC=O

>  <STRUCTURE_Parent_SMILES>
CCCC=O

>  <STRUCTURE_InChI>
InChI=1/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3

>  <STRUCTURE_InChIKey>
ZTQSAGDEMFDKMZ-UHFFFAOYAZ

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated aldehydes

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Saturated aldehydes of low concern via drinking water.  Negative SCE.

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Note_DBPCAN>
Butyraldehyde; National Occurrence Data chemical list provided in Table 1 of Main Citation

$$$$

  6  5  0  0  0  0  0  0  0  0  1 V2000
    0.0000   -0.6630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1530    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3060   -0.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4590    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119   -0.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7649    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
M  END
>  <DSSTox_RID>
21514

>  <DSSTox_CID>
1514

>  <DSSTox_Generic_SID>
21514

>  <DSSTox_FileID>
33_DBPCAN_v4b

>  <STRUCTURE_Formula>
C4H6O2

>  <STRUCTURE_MolecularWeight>
86.0902

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Butanedial

>  <TestSubstance_CASRN>
638-37-9

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
succinaldehyde

>  <STRUCTURE_SMILES>
O=CCCC=O

>  <STRUCTURE_Parent_SMILES>
O=CCCC=O

>  <STRUCTURE_InChI>
InChI=1/C4H6O2/c5-3-1-2-4-6/h3-4H,1-2H2

>  <STRUCTURE_InChIKey>
PCSMJKASWLYICJ-UHFFFAOYAF

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated aldehydes

>  <ActivityScore_DBPCAN>
50

>  <ActivityOutcome_DBPCAN>
active

>  <ActivityConcernLevel_Carcinogenicity>
Moderate

>  <ActivityConcernLevel_Rationale>
May be a crosslinking agent with favorable spacing between reactive carbonyls.  

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Note_DBPCAN>
Succinic dialdehyde

$$$$

  6  5  0  0  0  0  0  0  0  0  1 V2000
    4.6084   -1.9954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4563   -1.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3042   -1.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1521   -1.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4563    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
>  <DSSTox_RID>
21515

>  <DSSTox_CID>
1515

>  <DSSTox_Generic_SID>
21515

>  <DSSTox_FileID>
34_DBPCAN_v4b

>  <STRUCTURE_Formula>
C4H8O2

>  <STRUCTURE_MolecularWeight>
88.1051

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Butanoic acid

>  <TestSubstance_CASRN>
107-92-6

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
butyric acid

>  <STRUCTURE_SMILES>
OC(CCC)=O

>  <STRUCTURE_Parent_SMILES>
OC(CCC)=O

>  <STRUCTURE_InChI>
InChI=1/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)/f/h5H

>  <STRUCTURE_InChIKey>
FERIUCNNQQJTOY-JSWHHWTPCW

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated acids

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Hydrophilic thus rapidly excreted.  Straight chain monocarboxylic acids not generally associated with carcinogenicity.

>  <ActivityConcernLevel_RationaleSource>
author communication

$$$$

  5  4  0  0  0  0  0  0  0  0  1 V2000
    3.4567   -1.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3056   -1.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1511   -1.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3056    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
M  END
>  <DSSTox_RID>
21516

>  <DSSTox_CID>
1516

>  <DSSTox_Generic_SID>
21516

>  <DSSTox_FileID>
35_DBPCAN_v4b

>  <STRUCTURE_Formula>
C4H8O

>  <STRUCTURE_MolecularWeight>
72.1057

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Butanone

>  <TestSubstance_CASRN>
78-93-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
butan-2-one

>  <STRUCTURE_SMILES>
CCC(=O)C

>  <STRUCTURE_Parent_SMILES>
CCC(=O)C

>  <STRUCTURE_InChI>
InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3

>  <STRUCTURE_InChIKey>
ZWEHNKRNPOVVGH-UHFFFAOYAW

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated ketones

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Non-halogenated; monoketone functional group not generally associated with carcinogenicity.

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Note_DBPCAN>
Methyl ethyl ketone

$$$$

  8  7  0  0  0  0  0  0  0  0  1 V2000
    3.4445   -0.6530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4445   -1.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5989   -2.6581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2902   -2.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1359   -1.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1359   -0.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2902    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
>  <DSSTox_RID>
21517

>  <DSSTox_CID>
1517

>  <DSSTox_Generic_SID>
21517

>  <DSSTox_FileID>
36_DBPCAN_v4b

>  <STRUCTURE_Formula>
C4H4O4

>  <STRUCTURE_MolecularWeight>
116.0722

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
cis-Butenedioic acid

>  <TestSubstance_CASRN>
110-16-7

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(2Z)-but-2-enedioic acid

>  <STRUCTURE_SMILES>
O=C(O)\C=C/C(O)=O

>  <STRUCTURE_Parent_SMILES>
O=C(O)\C=C/C(O)=O

>  <STRUCTURE_InChI>
InChI=1/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1-/f/h5,7H

>  <STRUCTURE_InChIKey>
VZCYOOQTPOCHFL-KTGCDJSKDE

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated acids

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Hydrophilic thus rapidly excreted.  Carboxylic acids not generally associated with carcinogenicity.  

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Note_DBPCAN>
Maleic acid; same 2D structure of trans isomer [110-17-8], stereochem

$$$$

  8  7  0  0  0  0  0  0  0  0  1 V2000
    0.0000   -1.3312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1526   -1.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3051   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4577   -1.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6103   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7628   -1.9939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6103    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1526   -3.3252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
>  <DSSTox_RID>
21518

>  <DSSTox_CID>
1518

>  <DSSTox_Generic_SID>
21518

>  <DSSTox_FileID>
37_DBPCAN_v4b

>  <STRUCTURE_Formula>
C4H4O4

>  <STRUCTURE_MolecularWeight>
116.0722

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
trans-Butenedioic acid

>  <TestSubstance_CASRN>
110-17-8

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(2E)-but-2-enedioic acid

>  <STRUCTURE_SMILES>
OC(/C=C/C(O)=O)=O

>  <STRUCTURE_Parent_SMILES>
OC(/C=C/C(O)=O)=O

>  <STRUCTURE_InChI>
InChI=1/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+/f/h5,7H

>  <STRUCTURE_InChIKey>
VZCYOOQTPOCHFL-KHGLRPAFDO

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated acids

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Hydrophilic thus rapidly excreted.  Carboxylic acids not generally associated with carcinogenicity.  

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Note_DBPCAN>
Fumaric acid; same 2D structure of cis isomer [110-16-7], stereochem

$$$$

 11 10  0  0  0  0  0  0  0  0  1 V2000
    0.0000   -0.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1505    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3010   -0.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4515    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6020   -0.6673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7525    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9029   -0.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0534    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2039   -0.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3544    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5049   -0.6673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <DSSTox_RID>
21519

>  <DSSTox_CID>
1519

>  <DSSTox_Generic_SID>
21519

>  <DSSTox_FileID>
38_DBPCAN_v4b

>  <STRUCTURE_Formula>
C8H18O3

>  <STRUCTURE_MolecularWeight>
162.2267

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
2-(2-Butoxyethoxy)-ethanol

>  <TestSubstance_CASRN>
112-34-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-(2-butoxyethoxy)ethanol

>  <STRUCTURE_SMILES>
CCCCOCCOCCO

>  <STRUCTURE_Parent_SMILES>
CCCCOCCOCCO

>  <STRUCTURE_InChI>
InChI=1/C8H18O3/c1-2-3-5-10-7-8-11-6-4-9/h9H,2-8H2,1H3

>  <STRUCTURE_InChIKey>
OAYXUHPQHDHDDZ-UHFFFAOYAO

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Other nonhalogenated organics

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Functional groups not generally associated with carcinogenicity.  

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Note_DBPCAN>
Di(ethylene glycol) butyl ether

$$$$

 14 13  0  0  0  0  0  0  0  0  1 V2000
    0.0000   -0.6604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1556    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3113   -0.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4669    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6225   -0.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7782    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338   -0.6604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2301   -0.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3857    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5413   -0.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6969    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8526   -0.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0082    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <DSSTox_RID>
21520

>  <DSSTox_CID>
1520

>  <DSSTox_Generic_SID>
21520

>  <DSSTox_FileID>
39_DBPCAN_v4b

>  <STRUCTURE_Formula>
C10H22O4

>  <STRUCTURE_MolecularWeight>
206.2793

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
2-[2-(2-Butoxyethoxy)ethoxy]-ethanol

>  <TestSubstance_CASRN>
143-22-6

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-[2-(2-butoxyethoxy)ethoxy]ethanol

>  <STRUCTURE_SMILES>
OCCOCCOCCOCCCC

>  <STRUCTURE_Parent_SMILES>
OCCOCCOCCOCCCC

>  <STRUCTURE_InChI>
InChI=1/C10H22O4/c1-2-3-5-12-7-9-14-10-8-13-6-4-11/h11H,2-10H2,1H3

>  <STRUCTURE_InChIKey>
COBPKKZHLDDMTB-UHFFFAOYAS

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Other nonhalogenated organics

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Functional groups not generally associated with carcinogenicity.  

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Note_DBPCAN>
Triethylene glycol monobutyl ether 

$$$$

 12 11  0  0  0  0  0  0  0  0  1 V2000
    4.6091   -0.6683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6091   -1.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7613   -2.6617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4568   -2.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3045   -1.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1523   -2.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4897   -1.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8148   -3.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3045   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1523    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4568    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <DSSTox_RID>
21521

>  <DSSTox_CID>
1521

>  <DSSTox_Generic_SID>
21521

>  <DSSTox_FileID>
40_DBPCAN_v4b

>  <STRUCTURE_Formula>
C8H12O4

>  <STRUCTURE_MolecularWeight>
172.1804

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
tert-Butyl maleic acid

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(2Z)-2-tert-butylbut-2-enedioic acid

>  <STRUCTURE_SMILES>
O=C(O)C=C(C(C)(C)(C))C(O)=O

>  <STRUCTURE_Parent_SMILES>
O=C(O)C=C(C(C)(C)(C))C(O)=O

>  <STRUCTURE_InChI>
InChI=1/C8H12O4/c1-8(2,3)5(7(11)12)4-6(9)10/h4H,1-3H3,(H,9,10)(H,11,12)/b5-4+/f/h9,11H

>  <STRUCTURE_InChIKey>
VZVNPHQRMOLXML-QWWQCHHXDJ

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated acids

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Functional groups not generally associated with carcinogenicity.  

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Note_DBPCAN>
tert-Butyl-cis-butenedioic acid

$$$$

  3  2  0  0  0  0  0  0  0  0  2 V2000
    1.3308    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9952   -1.1512    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
M  CHG  1   3  -1
M  END
>  <DSSTox_RID>
21522

>  <DSSTox_CID>
1522

>  <DSSTox_Generic_SID>
21522

>  <DSSTox_FileID>
41_DBPCAN_v4b

>  <STRUCTURE_Formula>
ClO2-

>  <STRUCTURE_MolecularWeight>
67.4518

>  <STRUCTURE_ChemicalType>
inorganic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Chlorite

>  <TestSubstance_CASRN>
14998-27-7

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
anion

>  <STRUCTURE_ChemicalName_IUPAC>
chlorite

>  <STRUCTURE_SMILES>
O=Cl[O-]

>  <STRUCTURE_Parent_SMILES>
O=Cl[O-]

>  <STRUCTURE_InChI>
InChI=1/ClHO2/c2-1-3/h(H,2,3)/p-1/fClO2/q-1

>  <STRUCTURE_InChIKey>
QBWCMBCROVPCKQ-WCUBSAAYCD

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Inorganics

>  <ActivityScore_DBPCAN>
30

>  <ActivityOutcome_DBPCAN>
active

>  <ActivityConcernLevel_Carcinogenicity>
Low-Moderate

>  <ActivityConcernLevel_Rationale>
This compound is an oxidizing agent.  Possible oxidation to chlorate.

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Analog_ChemicalName>
chlorate

>  <Analog_CASRN>
7790-93-4

>  <Analog_SMILES>
Cl(=O)(=O)[O-]

>  <Note_DBPCAN>
National Occurrence Data chemical list provided in Table 1 of Main Citation

$$$$

  4  3  0  0  0  0  0  0  0  0  1 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1513   -0.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3061    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4575   -0.6638    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
M  END
>  <DSSTox_RID>
21523

>  <DSSTox_CID>
292

>  <DSSTox_Generic_SID>
20292

>  <DSSTox_FileID>
42_DBPCAN_v4b

>  <STRUCTURE_Formula>
C2H3ClO

>  <STRUCTURE_MolecularWeight>
78.4976

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent 

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Chloroacetaldehyde

>  <TestSubstance_CASRN>
107-20-0

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
chloroacetaldehyde

>  <STRUCTURE_SMILES>
O=CCCl

>  <STRUCTURE_Parent_SMILES>
O=CCCl

>  <STRUCTURE_InChI>
InChI=1/C2H3ClO/c3-1-2-4/h2H,1H2

>  <STRUCTURE_InChIKey>
QSKPIOLLBIHNAC-UHFFFAOYAP

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Haloaldehydes

>  <ActivityScore_DBPCAN>
30

>  <ActivityOutcome_DBPCAN>
active

>  <ActivityConcernLevel_Carcinogenicity>
Low-Moderate

>  <ActivityConcernLevel_Rationale>
May be a weak crosslinker via the reactive chlorine and aldehyde especially if produced in situ.  Concern for this compound is mitigated by rapid oxidation to noncarcinogenic chloroacetic acid.  Positive Ames assay.

>  <ActivityConcernLevel_RationaleSource>
author communication

$$$$

  4  3  0  0  0  0  0  0  0  0  1 V2000
    0.0000   -1.1508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3304   -1.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6608   -1.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3260    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
M  END
>  <DSSTox_RID>
21524

>  <DSSTox_CID>
1524

>  <DSSTox_Generic_SID>
21524

>  <DSSTox_FileID>
43_DBPCAN_v4b

>  <STRUCTURE_Formula>
C2H2ClN

>  <STRUCTURE_MolecularWeight>
75.497

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Chloroacetonitrile

>  <TestSubstance_CASRN>
107-14-2

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
chloroacetonitrile

>  <STRUCTURE_SMILES>
ClCC#N

>  <STRUCTURE_Parent_SMILES>
ClCC#N

>  <STRUCTURE_InChI>
InChI=1/C2H2ClN/c3-1-2-4/h1H2

>  <STRUCTURE_InChIKey>
RENMDAKOXSCIGH-UHFFFAOYAG

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Halonitriles

>  <ActivityScore_DBPCAN>
30

>  <ActivityOutcome_DBPCAN>
active

>  <ActivityConcernLevel_Carcinogenicity>
Low-Moderate

>  <ActivityConcernLevel_Rationale>
This compound has an active chlorine.  Positive skin tumor initiator (80) and positive in lung adenoma assay (81) but negative or mixed genotoxicity data (69,83,84) due possibly to its cytotoxicity.

>  <ActivityConcernLevel_RationaleSource>
EHP Table 7

$$$$

 11 11  0  0  0  0  0  0  0  0  1 V2000
    5.1164   -0.8954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0419   -1.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0419   -3.0084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7782   -3.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3638   -4.6815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9954   -2.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6651   -2.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.4945    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1921    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7782   -1.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3638    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <DSSTox_RID>
21525

>  <DSSTox_CID>
1525

>  <DSSTox_Generic_SID>
21525

>  <DSSTox_FileID>
44_DBPCAN_v4b

>  <STRUCTURE_Formula>
C5H3BrCl2O3

>  <STRUCTURE_MolecularWeight>
261.8869

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
3-Chloro-4-(bromochloromethyl)-5-hydroxy-2(5H)-furanone

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
4-[bromo(chloro)methyl]-3-chloro-5-hydroxyfuran-2(5H)-one

>  <STRUCTURE_SMILES>
O=C1OC(O)C(C(Br)Cl)=C1Cl

>  <STRUCTURE_Parent_SMILES>
O=C1OC(O)C(C(Br)Cl)=C1Cl

>  <STRUCTURE_InChI>
InChI=1/C5H3BrCl2O3/c6-3(8)1-2(7)5(10)11-4(1)9/h3-4,9H

>  <STRUCTURE_InChIKey>
VJOQLLUPRMECKH-UHFFFAOYAA

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Halofuranones and related compounds

>  <ActivityScore_DBPCAN>
80

>  <ActivityOutcome_DBPCAN>
active

>  <ActivityConcernLevel_Carcinogenicity>
High-Moderate

>  <ActivityConcernLevel_Rationale>
Structural analogy to MX, which has been shown to be a multitarget carcinogen in the rat (50).  Positive mutagenicity data in the Ames test with potency comparable to that of MX (53).

>  <ActivityConcernLevel_RationaleSource>
EHP Table 5

>  <Analog_ChemicalName>
(MX) 3-chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone

>  <Analog_CASRN>
NOCAS

>  <Analog_SMILES>
OC1OC(C(Cl)C1C(Cl)Cl)=O

>  <Note_DBPCAN>
BMX-1

$$$$

  9  8  0  0  0  0  0  0  0  0  1 V2000
    5.7622   -1.3311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6097   -1.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4573   -1.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3049   -1.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3049   -3.3248    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1524   -1.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1524    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6097   -3.3248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
>  <DSSTox_RID>
21526

>  <DSSTox_CID>
1526

>  <DSSTox_Generic_SID>
21526

>  <DSSTox_FileID>
45_DBPCAN_v4b

>  <STRUCTURE_Formula>
C4H5ClO4

>  <STRUCTURE_MolecularWeight>
152.5341

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Chlorobutanedioic acid

>  <TestSubstance_CASRN>
16045-92-4

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-chlorosuccinic acid

>  <STRUCTURE_SMILES>
OC(CC(Cl)C(O)=O)=O

>  <STRUCTURE_Parent_SMILES>
OC(CC(Cl)C(O)=O)=O

>  <STRUCTURE_InChI>
InChI=1/C4H5ClO4/c5-2(4(8)9)1-3(6)7/h2H,1H2,(H,6,7)(H,8,9)/f/h6,8H

>  <STRUCTURE_InChIKey>
QEGKXSHUKXMDRW-HJYFZBQUCP

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Haloacids

>  <ActivityScore_DBPCAN>
10

>  <ActivityOutcome_DBPCAN>
inconclusive

>  <ActivityConcernLevel_Carcinogenicity>
Marginal

>  <ActivityConcernLevel_Rationale>
This compound has an active, but nonterminal chlorine.  However, it is highly hydrophilic, which reduces its ability to be absorbed.  Negative Ames assay.

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Note_DBPCAN>
Chlorosuccinic acid

$$$$

  6  5  0  0  0  0  0  0  0  0  1 V2000
    1.3307    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9943   -1.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3307   -2.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9943   -3.4563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3250   -1.1509    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
M  END
>  <DSSTox_RID>
21527

>  <DSSTox_CID>
1527

>  <DSSTox_Generic_SID>
21527

>  <DSSTox_FileID>
46_DBPCAN_v4b

>  <STRUCTURE_Formula>
C4H9ClO

>  <STRUCTURE_MolecularWeight>
108.5675

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
3-Chloro-2-butanol

>  <TestSubstance_CASRN>
563-84-8

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
3-chlorobutan-2-ol

>  <STRUCTURE_SMILES>
CC(C(O)C)Cl

>  <STRUCTURE_Parent_SMILES>
CC(C(O)C)Cl

>  <STRUCTURE_InChI>
InChI=1/C4H9ClO/c1-3(5)4(2)6/h3-4,6H,1-2H3

>  <STRUCTURE_InChIKey>
XKEHIUIIEXXHJX-UHFFFAOYAY

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Other halogenated organics

>  <ActivityScore_DBPCAN>
10

>  <ActivityOutcome_DBPCAN>
inconclusive

>  <ActivityConcernLevel_Carcinogenicity>
Marginal

>  <ActivityConcernLevel_Rationale>
The chlorine in this compound is only somewhat active.

>  <ActivityConcernLevel_RationaleSource>
author communication

$$$$

  9  8  0  0  0  0  0  0  0  0  1 V2000
    0.0000   -1.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1524   -1.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3049   -1.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4573   -1.3311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6097   -1.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7622   -1.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6097   -3.3248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3049   -3.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1524    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
>  <DSSTox_RID>
21528

>  <DSSTox_CID>
1528

>  <DSSTox_Generic_SID>
21528

>  <DSSTox_FileID>
47_DBPCAN_v4b

>  <STRUCTURE_Formula>
C6H11ClO2

>  <STRUCTURE_MolecularWeight>
150.6047

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
3-Chloro-2-butanol acetate

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-chloro-1-methylpropyl acetate

>  <STRUCTURE_SMILES>
CC(C(OC(C)=O)C)Cl

>  <STRUCTURE_Parent_SMILES>
CC(C(OC(C)=O)C)Cl

>  <STRUCTURE_InChI>
InChI=1/C6H11ClO2/c1-4(7)5(2)9-6(3)8/h4-5H,1-3H3

>  <STRUCTURE_InChIKey>
NCIUPQANRXKHMV-UHFFFAOYAE

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Acetate of haloalcohols

>  <ActivityScore_DBPCAN>
10

>  <ActivityOutcome_DBPCAN>
inconclusive

>  <ActivityConcernLevel_Carcinogenicity>
Marginal

>  <ActivityConcernLevel_Rationale>
Potential reactive chlorinated alcohol or ketone after hydrolysis.

>  <ActivityConcernLevel_RationaleSource>
author communication

$$$$

  9  8  0  0  0  0  0  0  0  0  1 V2000
    5.7622   -1.3311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6097   -1.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4573   -1.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3049   -1.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1524   -1.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1524    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3049   -3.3248    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6097   -3.3248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
>  <DSSTox_RID>
21529

>  <DSSTox_CID>
1529

>  <DSSTox_Generic_SID>
21529

>  <DSSTox_FileID>
48_DBPCAN_v4b

>  <STRUCTURE_Formula>
C4H3ClO4

>  <STRUCTURE_MolecularWeight>
150.5183

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
2-Chlorobutenedioic acid

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(2Z)-2-chlorobut-2-enedioic acid

>  <STRUCTURE_SMILES>
OC(C=C(C(O)=O)Cl)=O

>  <STRUCTURE_Parent_SMILES>
OC(C=C(C(O)=O)Cl)=O

>  <STRUCTURE_InChI>
InChI=1/C4H3ClO4/c5-2(4(8)9)1-3(6)7/h1H,(H,6,7)(H,8,9)/b2-1-/f/h6,8H

>  <STRUCTURE_InChIKey>
ZQHJVIHCDHJVII-WYDTYTMODC

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Haloacids

>  <ActivityScore_DBPCAN>
10

>  <ActivityOutcome_DBPCAN>
inconclusive

>  <ActivityConcernLevel_Carcinogenicity>
Marginal

>  <ActivityConcernLevel_Rationale>
This compound may be genotoxic via Michael addition, however, it may be too hydrophilic to be of concern.  

>  <ActivityConcernLevel_RationaleSource>
author communication

$$$$

  8  8  0  0  0  0  0  0  0  0  1 V2000
    0.0000   -2.3027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3289   -2.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9954   -1.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3289    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3243   -1.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9907   -2.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3243   -3.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9954   -3.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <DSSTox_RID>
21530

>  <DSSTox_CID>
1530

>  <DSSTox_Generic_SID>
21530

>  <DSSTox_FileID>
49_DBPCAN_v4b

>  <STRUCTURE_Formula>
C6H9ClO

>  <STRUCTURE_MolecularWeight>
132.5895

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
2-Chlorocyclohexanone

>  <TestSubstance_CASRN>
822-87-7

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-chlorocyclohexanone

>  <STRUCTURE_SMILES>
O=C1C(Cl)CCCC1

>  <STRUCTURE_Parent_SMILES>
O=C1C(Cl)CCCC1

>  <STRUCTURE_InChI>
InChI=1/C6H9ClO/c7-5-3-1-2-4-6(5)8/h5H,1-4H2

>  <STRUCTURE_InChIKey>
CCHNWURRBFGQCD-UHFFFAOYAQ

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Haloketones

>  <ActivityScore_DBPCAN>
30

>  <ActivityOutcome_DBPCAN>
active

>  <ActivityConcernLevel_Carcinogenicity>
Low-Moderate

>  <ActivityConcernLevel_Rationale>
The unsubstituted cyclohexanone is a weak to marginally active carcinogen (90).  The introduction of active chlorine at the alpha-carbon expected to increase genotoxic potential, but the rigid ring may limit its potential. Concern level at low end of LM

>  <ActivityConcernLevel_RationaleSource>
EHP Table 9

$$$$

  6  5  0  0  0  0  0  0  0  0  1 V2000
    0.0000   -1.8169    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.1503   -1.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8169   -2.3040    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.3040   -0.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4542   -1.1537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4870    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  4  5  2  0  0  0  0
M  END
>  <DSSTox_RID>
21531

>  <DSSTox_CID>
1531

>  <DSSTox_Generic_SID>
21531

>  <DSSTox_FileID>
50_DBPCAN_v4b

>  <STRUCTURE_Formula>
C2HBr2ClO

>  <STRUCTURE_MolecularWeight>
236.2903

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Chlorodibromoacetaldehyde

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
dibromo(chloro)acetaldehyde

>  <STRUCTURE_SMILES>
BrC(Br)(C=O)Cl

>  <STRUCTURE_Parent_SMILES>
BrC(Br)(C=O)Cl

>  <STRUCTURE_InChI>
InChI=1/C2HBr2ClO/c3-2(4,5)1-6/h1H

>  <STRUCTURE_InChIKey>
SFWAQPWRFZOPKA-UHFFFAOYAV

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Haloaldehydes

>  <ActivityScore_DBPCAN>
30

>  <ActivityOutcome_DBPCAN>
active

>  <ActivityConcernLevel_Carcinogenicity>
Low-Moderate

>  <ActivityConcernLevel_Rationale>
This compound has a reactive aldehyde and will oxidize to trihaloacetic acid which may act as a peroxisome proliferator.

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Analog_ChemicalName>
chlorodibromoacetic acid

>  <Analog_CASRN>
NOCAS

>  <Analog_SMILES>
C(=O)C(Br)(Br)Cl

$$$$

 11 11  0  0  0  0  0  0  0  0  1 V2000
    2.3642    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7788   -1.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0428   -1.6785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0428   -3.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1174   -3.7869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7788   -3.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3642   -4.6824    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9958   -2.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6653   -2.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.4952    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1924    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <DSSTox_RID>
21532

>  <DSSTox_CID>
1532

>  <DSSTox_Generic_SID>
21532

>  <DSSTox_FileID>
51_DBPCAN_v4b

>  <STRUCTURE_Formula>
C5H3Br2ClO3

>  <STRUCTURE_MolecularWeight>
306.3379

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
3-Chloro-4-(dibromomethyl)-5-hydroxy-2(5H)-furanone

>  <TestSubstance_CASRN>
132059-52-0

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
3-chloro-4-(dibromomethyl)-5-hydroxyfuran-2(5H)-one

>  <STRUCTURE_SMILES>
OC1OC(=O)C(Cl)=C1(C(Br)Br)

>  <STRUCTURE_Parent_SMILES>
OC1OC(=O)C(Cl)=C1(C(Br)Br)

>  <STRUCTURE_InChI>
InChI=1/C5H3Br2ClO3/c6-3(7)1-2(8)5(10)11-4(1)9/h3-4,9H

>  <STRUCTURE_InChIKey>
QQUDLQFPDURWTO-UHFFFAOYAW

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Halofuranones and related compounds

>  <ActivityScore_DBPCAN>
80

>  <ActivityOutcome_DBPCAN>
active

>  <ActivityConcernLevel_Carcinogenicity>
High-Moderate

>  <ActivityConcernLevel_Rationale>
Structural analogy to MX, which has been shown to be a multitarget carcinogen in the rat (50).  Positive mutagenicity data in the Ames test with potency comparable to that of MX (53).

>  <ActivityConcernLevel_RationaleSource>
EHP Table 5

>  <Analog_ChemicalName>
(MX) 3-chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone

>  <Analog_CASRN>
NOCAS

>  <Analog_SMILES>
OC1OC(C(Cl)C1C(Cl)Cl)=O

>  <Note_DBPCAN>
BMX-2

$$$$

 12 11  0  0  0  0  0  0  0  0  1 V2000
    1.1520   -1.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3040   -2.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4560   -1.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6080   -2.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1520   -0.6682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6080   -3.9917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7600   -1.9987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3040   -3.9917    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4560   -0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6080    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3040    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4  7  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <DSSTox_RID>
21533

>  <DSSTox_CID>
1533

>  <DSSTox_Generic_SID>
21533

>  <DSSTox_FileID>
52_DBPCAN_v4b

>  <STRUCTURE_Formula>
C5H3Cl3O4

>  <STRUCTURE_MolecularWeight>
233.4353

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
(E)-2-Chloro-3-(dichloromethyl)-butenedioic acid

>  <TestSubstance_CASRN>
126572-80-3

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(2E)-2-chloro-3-(dichloromethyl)but-2-enedioic acid

>  <STRUCTURE_SMILES>
OC(/C(C(Cl)Cl)=C(/C(=O)O)Cl)=O

>  <STRUCTURE_Parent_SMILES>
OC(/C(C(Cl)Cl)=C(/C(=O)O)Cl)=O

>  <STRUCTURE_InChI>
InChI=1/C5H3Cl3O4/c6-2(5(11)12)1(3(7)8)4(9)10/h3H,(H,9,10)(H,11,12)/b2-1-/f/h9,11H

>  <STRUCTURE_InChIKey>
CNMCESFYDAVNPQ-DBSCAUJTDU

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Halofuranones and related compounds

>  <ActivityScore_DBPCAN>
10

>  <ActivityOutcome_DBPCAN>
inconclusive

>  <ActivityConcernLevel_Carcinogenicity>
Marginal

>  <ActivityConcernLevel_Rationale>
Structural analogy to the open-ring form of EMX, but oxidation of the aldehyde group eliminates cyclizing capability and may render the compound too hydrophilic.

>  <ActivityConcernLevel_RationaleSource>
EHP Table 5

>  <Analog_ChemicalName>
(EMX) (E)-2-Chloro-3-(dichloromethyl)-4-oxobutenoic acid

>  <Analog_CASRN>
NOCAS

>  <Analog_SMILES>
OC(C(Cl)=C(C=O)C(Cl)Cl)=O

>  <Note_DBPCAN>
ox-EMX; same 2D structure of ox-MX isomer

$$$$

 12 11  0  0  0  0  0  0  0  0  1 V2000
    3.3235   -2.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9917   -1.1520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9917   -3.4560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9930   -2.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3306   -1.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9930    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1520    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3306   -3.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.4560    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9930   -4.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3235   -4.6080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3306   -5.7600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <DSSTox_RID>
21534

>  <DSSTox_CID>
1534

>  <DSSTox_Generic_SID>
21534

>  <DSSTox_FileID>
53_DBPCAN_v4b

>  <STRUCTURE_Formula>
C5H3Cl3O4

>  <STRUCTURE_MolecularWeight>
233.4353

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
2-Chloro-3-(dichloromethyl)-butenedioic acid

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(2Z)-2-chloro-3-(dichloromethyl)but-2-enedioic acid

>  <STRUCTURE_SMILES>
C(O)(=O)/C(C(Cl)Cl)=C(/Cl)C(O)=O

>  <STRUCTURE_Parent_SMILES>
C(O)(=O)/C(C(Cl)Cl)=C(/Cl)C(O)=O

>  <STRUCTURE_InChI>
InChI=1/C5H3Cl3O4/c6-2(5(11)12)1(3(7)8)4(9)10/h3H,(H,9,10)(H,11,12)/b2-1+/f/h9,11H

>  <STRUCTURE_InChIKey>
CNMCESFYDAVNPQ-SNFHCEOXDC

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Halofuranones and related compounds

>  <ActivityScore_DBPCAN>
10

>  <ActivityOutcome_DBPCAN>
inconclusive

>  <ActivityConcernLevel_Carcinogenicity>
Marginal

>  <ActivityConcernLevel_Rationale>
Structural analogy to the open-ring form of MX, but oxidation of the aldehyde group eliminates cyclizing capability and may render the compound too hydrophilic.  

>  <ActivityConcernLevel_RationaleSource>
EHP Table 5

>  <Analog_ChemicalName>
(open MX) (Z)-2-chloro-3-(dichloromethyl)-4-oxobutenoic acid

>  <Analog_CASRN>
NOCAS

>  <Analog_SMILES>
OC(C(Cl)=C(C=O)C(Cl)Cl)=O

>  <Note_DBPCAN>
ox-MX; same 2D structure of ox-EMX [126572-80-3]

$$$$

 10 10  0  0  0  0  0  0  0  0  1 V2000
    5.7323   -2.3044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4081   -2.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7432   -3.5942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4420   -3.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3044   -1.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1522   -1.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9948    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1522    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5196   -1.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7948   -0.1548    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <DSSTox_RID>
21535

>  <DSSTox_CID>
1535

>  <DSSTox_Generic_SID>
21535

>  <DSSTox_FileID>
54_DBPCAN_v4b

>  <STRUCTURE_Formula>
C5H3Cl3O2

>  <STRUCTURE_MolecularWeight>
201.4365

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
3-Chloro-4-(dichloromethyl)-2-(5H)-furanone

>  <TestSubstance_CASRN>
122551-89-7

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
3-chloro-4-(dichloromethyl)furan-2(5H)-one

>  <STRUCTURE_SMILES>
O=C1OCC(C(Cl)Cl)=C1Cl

>  <STRUCTURE_Parent_SMILES>
O=C1OCC(C(Cl)Cl)=C1Cl

>  <STRUCTURE_InChI>
InChI=1/C5H3Cl3O2/c6-3-2(4(7)8)1-10-5(3)9/h4H,1H2

>  <STRUCTURE_InChIKey>
WNQKLIFDPFSPIZ-UHFFFAOYAH

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Halofuranones and related compounds

>  <ActivityScore_DBPCAN>
30

>  <ActivityOutcome_DBPCAN>
active

>  <ActivityConcernLevel_Carcinogenicity>
Low-Moderate

>  <ActivityConcernLevel_Rationale>
Structural analogy to MX but lacking the important 5-OH group  Positive Ames assay but much less potent than MX (52, 74).

>  <ActivityConcernLevel_RationaleSource>
EHP Table 5

>  <Analog_ChemicalName>
(MX) 3-chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone

>  <Analog_CASRN>
NOCAS

>  <Analog_SMILES>
OC1OC(C(Cl)C1C(Cl)Cl)=O

>  <Note_DBPCAN>
red-MX

$$$$

 11 10  0  0  0  0  0  0  0  0  1 V2000
    5.3182   -2.3081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9887   -2.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3239   -1.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9887    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9943   -1.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3296    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3296   -2.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9943   -3.4568    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3081    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3239   -3.4568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <DSSTox_RID>
21536

>  <DSSTox_CID>
1536

>  <DSSTox_Generic_SID>
21536

>  <DSSTox_FileID>
55_DBPCAN_v4b

>  <STRUCTURE_Formula>
C5H3Cl3O3

>  <STRUCTURE_MolecularWeight>
217.4359

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
(E)-2-Chloro-3-(dichloromethyl)-4-oxobutenoic acid

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(2E)-2,4,4-trichloro-3-formylbut-2-enoic acid

>  <STRUCTURE_SMILES>
OC(C(Cl)=C(C=O)C(Cl)Cl)=O

>  <STRUCTURE_Parent_SMILES>
OC(C(Cl)=C(C=O)C(Cl)Cl)=O

>  <STRUCTURE_InChI>
InChI=1/C5H3Cl3O3/c6-3(5(10)11)2(1-9)4(7)8/h1,4H,(H,10,11)/b3-2+/f/h10H

>  <STRUCTURE_InChIKey>
BYYQBAWEAGLGPF-RQVZSJTODY

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Halofuranones and related compounds

>  <ActivityScore_DBPCAN>
30

>  <ActivityOutcome_DBPCAN>
active

>  <ActivityConcernLevel_Carcinogenicity>
Low-Moderate

>  <ActivityConcernLevel_Rationale>
The diastereoisomer of the open-ring form of MX with limited capacity to cyclize.  Positive Ames assay but much less potent than MX (49).  

>  <ActivityConcernLevel_RationaleSource>
EHP Table 5

>  <Analog_ChemicalName>
(open MX) (Z)-2-chloro-3-(dichloromethyl)-4-oxobutenoic acid

>  <Analog_CASRN>
NOCAS

>  <Analog_SMILES>
OC(C(Cl)=C(C=O)C(Cl)Cl)=O

>  <Note_DBPCAN>
EMX; known to be cis isomer

$$$$

 13 12  0  0  0  0  0  0  0  0  1 V2000
    9.2079    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3589   -0.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5099    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.3589   -1.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2079   -2.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0569   -1.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9059   -2.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550   -1.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6040   -2.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4530   -1.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3020   -2.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1510   -1.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <DSSTox_RID>
21537

>  <DSSTox_CID>
1537

>  <DSSTox_Generic_SID>
21537

>  <DSSTox_FileID>
56_DBPCAN_v4b

>  <STRUCTURE_Formula>
C12H25Cl

>  <STRUCTURE_MolecularWeight>
204.7825

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
2-Chlorododecane

>  <TestSubstance_CASRN>
2350-11-0

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-chlorododecane

>  <STRUCTURE_SMILES>
CC(Cl)CCCCCCCCCC

>  <STRUCTURE_Parent_SMILES>
CC(Cl)CCCCCCCCCC

>  <STRUCTURE_InChI>
InChI=1/C12H25Cl/c1-3-4-5-6-7-8-9-10-11-12(2)13/h12H,3-11H2,1-2H3

>  <STRUCTURE_InChIKey>
IRQJPTVOWBXCHM-UHFFFAOYAR

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Haloalkanes and haloalkenes

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Expected to be a very weak alkylating agent because of its high molecular weight and its saturated chain.  

>  <ActivityConcernLevel_RationaleSource>
EHP Table 6

$$$$

  9  9  0  0  0  0  0  0  0  0  1 V2000
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3283    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9925   -1.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3269   -1.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9910    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3194    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9836   -1.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3194   -2.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9910   -2.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
>  <DSSTox_RID>
21538

>  <DSSTox_CID>
1538

>  <DSSTox_Generic_SID>
21538

>  <DSSTox_FileID>
57_DBPCAN_v4b

>  <STRUCTURE_Formula>
C8H7Cl

>  <STRUCTURE_MolecularWeight>
138.5963

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
(2-Chloroethenyl)-benzene

>  <TestSubstance_CASRN>
622-25-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
[2-chlorovinyl]benzene

>  <STRUCTURE_SMILES>
ClC=CC1=CC=CC=C1

>  <STRUCTURE_Parent_SMILES>
ClC=CC1=CC=CC=C1

>  <STRUCTURE_InChI>
InChI=1/C8H7Cl/c9-7-6-8-4-2-1-3-5-8/h1-7H/b7-6+

>  <STRUCTURE_InChIKey>
SBYMUDUGTIKLCR-VOTSOKGWBH

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Halogenated aromatics

>  <ActivityScore_DBPCAN>
30

>  <ActivityOutcome_DBPCAN>
active

>  <ActivityConcernLevel_Carcinogenicity>
Low-Moderate

>  <ActivityConcernLevel_Rationale>
Structural analogy to styrene, which is a weak to marginally active rodent carcinogen; additional chlorine expected to increase the concern.

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Analog_ChemicalName>
styrene

>  <Analog_CASRN>
100-42-5

>  <Analog_SMILES>
c1ccccc1C=C

$$$$

  8  7  0  0  0  0  0  0  0  0  1 V2000
    0.0000   -2.3042    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3303   -2.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9955   -1.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3259   -1.1547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9910   -2.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3214   -2.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3303    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <DSSTox_RID>
21539

>  <DSSTox_CID>
1539

>  <DSSTox_Generic_SID>
21539

>  <DSSTox_FileID>
58_DBPCAN_v4b

>  <STRUCTURE_Formula>
C5H11ClO2

>  <STRUCTURE_MolecularWeight>
138.5937

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
1-Chloro-2-ethoxy-2-methoxyethane

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-chloro-1-ethoxy-1-methoxyethane

>  <STRUCTURE_SMILES>
ClCC(OCC)OC

>  <STRUCTURE_Parent_SMILES>
ClCC(OCC)OC

>  <STRUCTURE_InChI>
InChI=1/C5H11ClO2/c1-3-8-5(4-6)7-2/h5H,3-4H2,1-2H3

>  <STRUCTURE_InChIKey>
XKRBMZSZPSBGLI-UHFFFAOYAD

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Haloethers

>  <ActivityScore_DBPCAN>
30

>  <ActivityOutcome_DBPCAN>
active

>  <ActivityConcernLevel_Carcinogenicity>
Low-Moderate

>  <ActivityConcernLevel_Rationale>
This compound is unstable in acid and is therefore expected to be hydrolyzed in the stomach to chloroacetaldehyde, which was positive in the Ames assay.

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Analog_ChemicalName>
chloroacetaldehyde

>  <Analog_CASRN>
107-20-0

>  <Analog_SMILES>
ClCC(=O)

$$$$

  7  6  0  0  0  0  0  0  0  0  1 V2000
    0.0000   -1.9942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1527   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3055   -1.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4582   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4582    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6110   -1.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7637   -1.3314    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <DSSTox_RID>
21540

>  <DSSTox_CID>
1540

>  <DSSTox_Generic_SID>
21540

>  <DSSTox_FileID>
59_DBPCAN_v4b

>  <STRUCTURE_Formula>
C4H5ClO2

>  <STRUCTURE_MolecularWeight>
120.5353

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
4-Chloro-3-keto-1-butanal

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
tautomers

>  <STRUCTURE_ChemicalName_IUPAC>
4-chloro-3-oxobutanal

>  <STRUCTURE_SMILES>
O=CCC(=O)CCl

>  <STRUCTURE_Parent_SMILES>
O=CCC(=O)CCl

>  <STRUCTURE_InChI>
InChI=1/C4H5ClO2/c5-3-4(7)1-2-6/h2H,1,3H2

>  <STRUCTURE_InChIKey>
CQAPXHLJAFLWAU-UHFFFAOYAY

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Haloaldehydes

>  <ActivityScore_DBPCAN>
30

>  <ActivityOutcome_DBPCAN>
active

>  <ActivityConcernLevel_Carcinogenicity>
Low-Moderate

>  <ActivityConcernLevel_Rationale>
Reactive chlorine and aldehyde makes this compound a crosslinking agent.

>  <ActivityConcernLevel_RationaleSource>
author communication

$$$$

  2  1  0  0  0  0  0  0  0  0  1 V2000
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3300    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
M  END
>  <DSSTox_RID>
21541

>  <DSSTox_CID>
1541

>  <DSSTox_Generic_SID>
21541

>  <DSSTox_FileID>
60_DBPCAN_v4b

>  <STRUCTURE_Formula>
CH3Cl

>  <STRUCTURE_MolecularWeight>
50.4875

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Chloromethane

>  <TestSubstance_CASRN>
74-87-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
chloromethane

>  <STRUCTURE_SMILES>
ClC

>  <STRUCTURE_Parent_SMILES>
ClC

>  <STRUCTURE_InChI>
InChI=1/CH3Cl/c1-2/h1H3

>  <STRUCTURE_InChIKey>
NEHMKBQYUWJMIP-UHFFFAOYAW

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Haloalkanes and haloalkenes

>  <ActivityScore_DBPCAN>
30

>  <ActivityOutcome_DBPCAN>
active

>  <ActivityConcernLevel_Carcinogenicity>
Low-Moderate

>  <ActivityConcernLevel_Rationale>
Structural analogy to iodomethane (56) and chloroethane (47), which are both carcinogenic.  Positive Ames assay (56).  

>  <ActivityConcernLevel_RationaleSource>
EHP Table 6

>  <Analog_ChemicalName>
iodomethane

>  <Analog_CASRN>
74-88-4

>  <Analog_SMILES>
IC

>  <Note_DBPCAN>
Methyl chloride

$$$$

 10  9  0  0  0  0  0  0  0  0  1 V2000
    0.0000   -1.3309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1523   -1.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3047   -1.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3047    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4570   -1.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6093   -1.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7617   -1.9935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6093    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4570   -3.3245    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1523   -3.3245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
>  <DSSTox_RID>
21542

>  <DSSTox_CID>
1542

>  <DSSTox_Generic_SID>
21542

>  <DSSTox_FileID>
61_DBPCAN_v4b

>  <STRUCTURE_Formula>
C5H5ClO4

>  <STRUCTURE_MolecularWeight>
164.5451

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
2-Chloro-3-methyl-cis-butenedioic acid

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(2Z)-2-chloro-3-methylbut-2-enedioic acid

>  <STRUCTURE_SMILES>
OC(C(C)=C(C(O)=O)Cl)=O

>  <STRUCTURE_Parent_SMILES>
OC(C(C)=C(C(O)=O)Cl)=O

>  <STRUCTURE_InChI>
InChI=1/C5H5ClO4/c1-2(4(7)8)3(6)5(9)10/h1H3,(H,7,8)(H,9,10)/b3-2-/f/h7,9H

>  <STRUCTURE_InChIKey>
OBQOLJUAOGDIIZ-ZSRFCFQSDT

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Haloacids

>  <ActivityScore_DBPCAN>
10

>  <ActivityOutcome_DBPCAN>
inconclusive

>  <ActivityConcernLevel_Carcinogenicity>
Marginal

>  <ActivityConcernLevel_Rationale>
This compound may be genotoxic via Michael addition, however, methyl substitution hinders this mechanism and it also may be too hydrophilic to be of concern.

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Note_DBPCAN>
2-Chloro-3-methyl maleic acid

$$$$

  9  8  0  0  0  0  0  0  0  0  1 V2000
    0.0000   -0.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1525    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3050   -0.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6099   -0.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7624    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9149   -0.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0674    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2199   -0.6638    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <DSSTox_RID>
21543

>  <DSSTox_CID>
1543

>  <DSSTox_Generic_SID>
21543

>  <DSSTox_FileID>
62_DBPCAN_v4b

>  <STRUCTURE_Formula>
C8H17Cl

>  <STRUCTURE_MolecularWeight>
148.6736

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
1-Chlorooctane

>  <TestSubstance_CASRN>
111-85-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1-chlorooctane

>  <STRUCTURE_SMILES>
CCCCCCCCCl

>  <STRUCTURE_Parent_SMILES>
CCCCCCCCCl

>  <STRUCTURE_InChI>
InChI=1/C8H17Cl/c1-2-3-4-5-6-7-8-9/h2-8H2,1H3

>  <STRUCTURE_InChIKey>
CNDHHGUSRIZDSL-UHFFFAOYAT

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Haloalkanes and haloalkenes

>  <ActivityScore_DBPCAN>
10

>  <ActivityOutcome_DBPCAN>
inconclusive

>  <ActivityConcernLevel_Carcinogenicity>
Marginal

>  <ActivityConcernLevel_Rationale>
Despite the presence of a terminal chlorine, this compound is expected to be a weak alkylating agent because of its high molecular weight and its saturated chain.  

>  <ActivityConcernLevel_RationaleSource>
EHP Table 6

$$$$

  8  8  0  0  0  0  0  0  0  0  1 V2000
    3.9907   -2.3027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6618   -2.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9954   -3.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6665   -3.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6665   -1.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9954   -1.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6618    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <DSSTox_RID>
21544

>  <DSSTox_CID>
1544

>  <DSSTox_Generic_SID>
21544

>  <DSSTox_FileID>
63_DBPCAN_v4b

>  <STRUCTURE_Formula>
C6H5ClO

>  <STRUCTURE_MolecularWeight>
128.5563

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
2-Chlorophenol

>  <TestSubstance_CASRN>
95-57-8

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-chlorophenol

>  <STRUCTURE_SMILES>
OC1=CC=CC=C1Cl

>  <STRUCTURE_Parent_SMILES>
OC1=CC=CC=C1Cl

>  <STRUCTURE_InChI>
InChI=1/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H

>  <STRUCTURE_InChIKey>
ISPYQTSUDJAMAB-UHFFFAOYAM

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Halogenated aromatics

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Structural analogy to 2,4-dichlorophenol which is not a rodent carcinogen.  

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Analog_ChemicalName>
2,4-dichlorophenol

>  <Analog_CASRN>
120-83-2

>  <Analog_SMILES>
c1(c(Cl)cc(Cl)cc1)O

$$$$

  6  5  0  0  0  0  0  0  0  0  1 V2000
    3.3250   -1.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9943   -1.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3307    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3307   -2.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9943   -3.4563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
M  END
>  <DSSTox_RID>
21545

>  <DSSTox_CID>
1545

>  <DSSTox_Generic_SID>
21545

>  <DSSTox_FileID>
64_DBPCAN_v4b

>  <STRUCTURE_Formula>
C3H5ClO2

>  <STRUCTURE_MolecularWeight>
108.5243

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
2-Chloropropanoic acid

>  <TestSubstance_CASRN>
598-78-7

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-chloropropanoic acid

>  <STRUCTURE_SMILES>
CC(Cl)C(O)=O           

>  <STRUCTURE_Parent_SMILES>
CC(Cl)C(O)=O           

>  <STRUCTURE_InChI>
InChI=1/C3H5ClO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6)/f/h5H

>  <STRUCTURE_InChIKey>
GAWAYYRQGQZKCR-JSWHHWTPCD

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Haloacids

>  <ActivityScore_DBPCAN>
10

>  <ActivityOutcome_DBPCAN>
inconclusive

>  <ActivityConcernLevel_Carcinogenicity>
Marginal

>  <ActivityConcernLevel_Rationale>
This compound has an active chlorine but it is not terminal, reducing its alkylating potential.  Negative SOS chromotest for DNA damage.  

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Note_DBPCAN>
2-Chloropropionic acid

$$$$

  6  5  0  0  0  0  0  0  0  0  1 V2000
    3.4563    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4563   -1.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084   -1.9954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3042   -1.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1521   -1.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9954    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <DSSTox_RID>
21546

>  <DSSTox_CID>
1546

>  <DSSTox_Generic_SID>
21546

>  <DSSTox_FileID>
65_DBPCAN_v4b

>  <STRUCTURE_Formula>
C3H5ClO2

>  <STRUCTURE_MolecularWeight>
108.5243

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
3-Chloropropanoic acid

>  <TestSubstance_CASRN>
107-94-8

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
3-chloropropanoic acid

>  <STRUCTURE_SMILES>
O=C(O)CCCl

>  <STRUCTURE_Parent_SMILES>
O=C(O)CCCl

>  <STRUCTURE_InChI>
InChI=1/C3H5ClO2/c4-2-1-3(5)6/h1-2H2,(H,5,6)/f/h5H

>  <STRUCTURE_InChIKey>
QEYMMOKECZBKAC-JSWHHWTPCQ

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Haloacids

>  <ActivityScore_DBPCAN>
30

>  <ActivityOutcome_DBPCAN>
active

>  <ActivityConcernLevel_Carcinogenicity>
Low-Moderate

>  <ActivityConcernLevel_Rationale>
Potential alkylating agent via its terminal active chlorine.  Positive Ames assay.

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Note_DBPCAN>
3-Chloropropionic acid

$$$$

  5  4  0  0  0  0  0  0  0  0  1 V2000
    3.4567   -1.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3056   -1.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1511   -1.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3308    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3056    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
M  END
>  <DSSTox_RID>
21547

>  <DSSTox_CID>
1547

>  <DSSTox_Generic_SID>
21547

>  <DSSTox_FileID>
66_DBPCAN_v4b

>  <STRUCTURE_Formula>
C3H5ClO

>  <STRUCTURE_MolecularWeight>
92.5242

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Chloropropanone

>  <TestSubstance_CASRN>
78-95-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1-chloroacetone

>  <STRUCTURE_SMILES>
CC(CCl)=O

>  <STRUCTURE_Parent_SMILES>
CC(CCl)=O

>  <STRUCTURE_InChI>
InChI=1/C3H5ClO/c1-3(5)2-4/h2H2,1H3

>  <STRUCTURE_InChIKey>
BULLHNJGPPOUOX-UHFFFAOYAY

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Haloketones

>  <ActivityScore_DBPCAN>
30

>  <ActivityOutcome_DBPCAN>
active

>  <ActivityConcernLevel_Carcinogenicity>
Low-Moderate

>  <ActivityConcernLevel_Rationale>
This compound has an active chlorine and is a good GSH depletor (87).  Negative skin tumor initiator (63); mixed genotoxicity (-SOS, +/-Ames, -newt micronucleus) data (48,86,87).  

>  <ActivityConcernLevel_RationaleSource>
EHP Table 9

>  <Note_DBPCAN>
Chloroacetone

$$$$

  8  7  0  0  0  0  0  0  0  0  1 V2000
    2.7929   -0.1797    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4566   -1.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6088   -0.6683    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3044   -1.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1522   -1.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9956    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1522    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1203   -2.4842    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <DSSTox_RID>
21548

>  <DSSTox_CID>
1548

>  <DSSTox_Generic_SID>
21548

>  <DSSTox_FileID>
67_DBPCAN_v4b

>  <STRUCTURE_Formula>
C3H3Cl4N

>  <STRUCTURE_MolecularWeight>
194.8754

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
1-Chloro-3,3,3-trichloro-1-propen-1-amine

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
tautomers

>  <STRUCTURE_ChemicalName_IUPAC>
1,3,3,3-tetrachloroprop-1-en-1-amine

>  <STRUCTURE_SMILES>
ClC(Cl)(C=C(Cl)N)Cl

>  <STRUCTURE_Parent_SMILES>
ClC(Cl)(C=C(Cl)N)Cl

>  <STRUCTURE_InChI>
InChI=1/C3H3Cl4N/c4-2(8)1-3(5,6)7/h1H,8H2/b2-1-

>  <STRUCTURE_InChIKey>
DPBXRVUXENXTJV-UPHRSURJBL

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Haloamines and haloamides

>  <ActivityScore_DBPCAN>
30

>  <ActivityOutcome_DBPCAN>
active

>  <ActivityConcernLevel_Carcinogenicity>
Low-Moderate

>  <ActivityConcernLevel_Rationale>
Concern for possible epoxidation and hydrolysis products.

>  <ActivityConcernLevel_RationaleSource>
author communication

$$$$

  4  3  0  0  0  0  0  0  0  0  1 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6652   -1.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9956   -1.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3260   -1.1508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  3  0  0  0  0
M  END
>  <DSSTox_RID>
21549

>  <DSSTox_CID>
1549

>  <DSSTox_Generic_SID>
21549

>  <DSSTox_FileID>
68_DBPCAN_v4b

>  <STRUCTURE_Formula>
C2HNO

>  <STRUCTURE_MolecularWeight>
55.036

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Cyanoformaldehyde

>  <TestSubstance_CASRN>
4471-47-0

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
oxoacetonitrile

>  <STRUCTURE_SMILES>
O=CC#N

>  <STRUCTURE_Parent_SMILES>
O=CC#N

>  <STRUCTURE_InChI>
InChI=1/C2HNO/c3-1-2-4/h2H

>  <STRUCTURE_InChIKey>
TUHMQDODLHWPCC-UHFFFAOYAY

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated aldehydes

>  <ActivityScore_DBPCAN>
30

>  <ActivityOutcome_DBPCAN>
active

>  <ActivityConcernLevel_Carcinogenicity>
Low-Moderate

>  <ActivityConcernLevel_Rationale>
Reactive aldehyde.

>  <ActivityConcernLevel_RationaleSource>
author communication

$$$$

  3  2  0  0  0  0  0  0  0  0  1 V2000
    2.6600    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.3300    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  3  0  0  0  0
M  END
>  <DSSTox_RID>
21550

>  <DSSTox_CID>
1550

>  <DSSTox_Generic_SID>
21550

>  <DSSTox_FileID>
69_DBPCAN_v4b

>  <STRUCTURE_Formula>
CBrN

>  <STRUCTURE_MolecularWeight>
105.9217

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Cyanogen bromide

>  <TestSubstance_CASRN>
506-68-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
cyanic bromide

>  <STRUCTURE_SMILES>
BrC#N

>  <STRUCTURE_Parent_SMILES>
BrC#N

>  <STRUCTURE_InChI>
InChI=1/CBrN/c2-1-3

>  <STRUCTURE_InChIKey>
ATDGTVJJHBUTRL-UHFFFAOYAI

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Halonitriles

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
This compound is expected to behave in the same way as cyanogen chloride.  

>  <ActivityConcernLevel_RationaleSource>
EHP Table 7

>  <Analog_ChemicalName>
cyanogen chloride

>  <Analog_CASRN>
506-77-4

>  <Analog_SMILES>
N#CCl

$$$$

  3  2  0  0  0  0  0  0  0  0  1 V2000
    2.6600    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
M  END
>  <DSSTox_RID>
21551

>  <DSSTox_CID>
1551

>  <DSSTox_Generic_SID>
21551

>  <DSSTox_FileID>
70_DBPCAN_v4b

>  <STRUCTURE_Formula>
CClN

>  <STRUCTURE_MolecularWeight>
61.4704

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Cyanogen chloride

>  <TestSubstance_CASRN>
506-77-4

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
cyanic chloride

>  <STRUCTURE_SMILES>
N#CCl

>  <STRUCTURE_Parent_SMILES>
N#CCl

>  <STRUCTURE_InChI>
InChI=1/CClN/c2-1-3

>  <STRUCTURE_InChIKey>
QPJDMGCKMHUXFD-UHFFFAOYAQ

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Halonitriles

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
This compound is known to be readily metabolized to cyanide in the body.  The expected high acute toxicity should limit significant exposure.  There is also no structural alert suggestion of cancer concern.

>  <ActivityConcernLevel_RationaleSource>
EHP Table 7

>  <Note_DBPCAN>
Chlorine cyanide; National Occurrence Data chemical list provided in Table 1 of Main Citation

$$$$

 12 12  0  0  0  0  0  0  0  0  1 V2000
    3.4528   -0.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4528   -1.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3034    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494   -0.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494   -1.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494   -4.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3034   -3.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4528   -4.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6069   -3.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6069   -2.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <DSSTox_RID>
21552

>  <DSSTox_CID>
1552

>  <DSSTox_Generic_SID>
21552

>  <DSSTox_FileID>
71_DBPCAN_v4b

>  <STRUCTURE_Formula>
C12H24

>  <STRUCTURE_MolecularWeight>
168.319

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Cyclododecane

>  <TestSubstance_CASRN>
294-62-2

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
cyclododecane

>  <STRUCTURE_SMILES>
C1CCCCCCCCCCC1

>  <STRUCTURE_Parent_SMILES>
C1CCCCCCCCCCC1

>  <STRUCTURE_InChI>
InChI=1/C12H24/c1-2-4-6-8-10-12-11-9-7-5-3-1/h1-12H2

>  <STRUCTURE_InChIKey>
DDTBPAQBQHZRDW-UHFFFAOYAN

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Other nonhalogenated organics

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Low concern due to high molecular weight.

>  <ActivityConcernLevel_RationaleSource>
author communication

$$$$

 11 10  0  0  0  0  0  0  0  0  1 V2000
    0.0000   -0.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1505    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3010   -0.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4515    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6020   -0.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7525    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9029   -0.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0534    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2039   -0.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3544    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5049   -0.6673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
>  <DSSTox_RID>
21553

>  <DSSTox_CID>
1553

>  <DSSTox_Generic_SID>
21553

>  <DSSTox_FileID>
72_DBPCAN_v4b

>  <STRUCTURE_Formula>
C10H20O

>  <STRUCTURE_MolecularWeight>
156.2674

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Decanal

>  <TestSubstance_CASRN>
112-31-2

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
decanal

>  <STRUCTURE_SMILES>
CCCCCCCCCC=O

>  <STRUCTURE_Parent_SMILES>
CCCCCCCCCC=O

>  <STRUCTURE_InChI>
InChI=1/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h10H,2-9H2,1H3

>  <STRUCTURE_InChIKey>
KSMVZQYAVGTKIV-UHFFFAOYAQ

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated aldehydes

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Medium to high MW saturated aldehydes are of low concern via drinking water due to rapid oxidation to relatively innocuous acids.

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Note_DBPCAN>
Decyl aldehyde

$$$$

 12 11  0  0  0  0  0  0  0  0  1 V2000
    0.0000   -1.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1510   -1.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3021   -1.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4531   -1.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6041   -1.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7552   -1.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9062   -1.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0573   -1.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2083   -1.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3593   -1.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5104   -1.9913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3593    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <DSSTox_RID>
21554

>  <DSSTox_CID>
1554

>  <DSSTox_Generic_SID>
21554

>  <DSSTox_FileID>
73_DBPCAN_v4b

>  <STRUCTURE_Formula>
C10H20O2

>  <STRUCTURE_MolecularWeight>
172.2646

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Decanoic acid

>  <TestSubstance_CASRN>
334-48-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
decanoic acid

>  <STRUCTURE_SMILES>
CCCCCCCCCC(O)=O

>  <STRUCTURE_Parent_SMILES>
CCCCCCCCCC(O)=O

>  <STRUCTURE_InChI>
InChI=1/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)/f/h11H

>  <STRUCTURE_InChIKey>
GHVNFZFCNZKVNT-WXRBYKJCCC

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated acids

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Straight chain monocarboxylic acids not generally associated with carcinogenicity.  Many even numbered chain carboxylic acids are natural products/ metabolites/ nutrients; some carboxylic acids are FDA food additives/ FDA GRAS/ FDA synthetic flavorings.

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Note_DBPCAN>
Capric acid

$$$$

  3  2  0  0  0  0  0  0  0  0  1 V2000
    1.3308    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9952   -1.1512    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
M  END
>  <DSSTox_RID>
21555

>  <DSSTox_CID>
1555

>  <DSSTox_Generic_SID>
21555

>  <DSSTox_FileID>
74_DBPCAN_v4b

>  <STRUCTURE_Formula>
HBr2N

>  <STRUCTURE_MolecularWeight>
174.8226

>  <STRUCTURE_ChemicalType>
inorganic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Dibromoamine

>  <TestSubstance_CASRN>
14519-03-0

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
dibromoamine

>  <STRUCTURE_SMILES>
N(Br)Br

>  <STRUCTURE_Parent_SMILES>
N(Br)Br

>  <STRUCTURE_InChI>
InChI=1/Br2HN/c1-3-2/h3H

>  <STRUCTURE_InChIKey>
YVKOGZPYYZLUDJ-UHFFFAOYAM

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Haloamines and haloamides

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Structural analogy to chloroamine which has negative cancer bioassay data.  

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Analog_ChemicalName>
chloroamine

>  <Analog_CASRN>
10599-90-3

>  <Analog_SMILES>
NCl

$$$$

  6  5  0  0  0  0  0  0  0  0  1 V2000
    0.0000   -2.6608    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.3284   -2.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6608   -2.6608    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.3284   -3.9892    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3284   -1.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3284    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  3  0  0  0  0
M  END
>  <DSSTox_RID>
21556

>  <DSSTox_CID>
1556

>  <DSSTox_Generic_SID>
21556

>  <DSSTox_FileID>
75_DBPCAN_v4b

>  <STRUCTURE_Formula>
C2Br2ClN

>  <STRUCTURE_MolecularWeight>
233.2891

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Dibromochloroacetonitrile

>  <TestSubstance_CASRN>
144772-39-4

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
dibromo(chloro)acetonitrile

>  <STRUCTURE_SMILES>
BrC(Br)(Cl)C#N

>  <STRUCTURE_Parent_SMILES>
BrC(Br)(Cl)C#N

>  <STRUCTURE_InChI>
InChI=1/C2Br2ClN/c3-2(4,5)1-6

>  <STRUCTURE_InChIKey>
RARYQRXQKOVEPM-UHFFFAOYAL

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Halonitriles

>  <ActivityScore_DBPCAN>
30

>  <ActivityOutcome_DBPCAN>
active

>  <ActivityConcernLevel_Carcinogenicity>
Low-Moderate

>  <ActivityConcernLevel_Rationale>
This compound is structurally related to trichloroacetonitrile, with bromine expected to be a better leaving group than chlorine.  

>  <ActivityConcernLevel_RationaleSource>
EHP Table 7

>  <Analog_ChemicalName>
trichloroacetonitrile

>  <Analog_CASRN>
545-06-2

>  <Analog_SMILES>
N#CC(Cl)

$$$$

  3  2  0  0  0  0  0  0  0  0  1 V2000
    2.3030   -0.6656    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.1515    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6656    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
>  <DSSTox_RID>
21557

>  <DSSTox_CID>
1557

>  <DSSTox_Generic_SID>
21557

>  <DSSTox_FileID>
76_DBPCAN_v4b

>  <STRUCTURE_Formula>
CH2Br2

>  <STRUCTURE_MolecularWeight>
173.8346

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Dibromomethane

>  <TestSubstance_CASRN>
74-95-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
dibromomethane

>  <STRUCTURE_SMILES>
BrCBr

>  <STRUCTURE_Parent_SMILES>
BrCBr

>  <STRUCTURE_InChI>
InChI=1/CH2Br2/c2-1-3/h1H2

>  <STRUCTURE_InChIKey>
FJBFPHVGVWTDIP-UHFFFAOYAK

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Haloalkanes and haloalkenes

>  <ActivityScore_DBPCAN>
50

>  <ActivityOutcome_DBPCAN>
active

>  <ActivityConcernLevel_Carcinogenicity>
Moderate

>  <ActivityConcernLevel_Rationale>
Analog of dichloromethane, a rat carcinogen (47).  Brominated compound expected to be more hazardous than chlorinated due to stronger leaving tendency and GSH-mediated activation. Positive genotoxicity (Ames, ara forward mutation, E.coli) data (75-78).

>  <ActivityConcernLevel_RationaleSource>
EHP Table 6

>  <Analog_ChemicalName>
dichloromethane

>  <Analog_CASRN>
75-09-2

>  <Analog_SMILES>
C(Cl)Cl

>  <Note_DBPCAN>
Rationale condensed

$$$$

  6  5  0  0  0  0  0  0  0  0  1 V2000
    1.3307    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9943   -1.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3307   -2.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9943   -3.4563    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3053    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.3250   -1.1509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
M  END
>  <DSSTox_RID>
21558

>  <DSSTox_CID>
1558

>  <DSSTox_Generic_SID>
21558

>  <DSSTox_FileID>
77_DBPCAN_v4b

>  <STRUCTURE_Formula>
C3H4Br2O

>  <STRUCTURE_MolecularWeight>
215.872

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
1,1-Dibromopropanone

>  <TestSubstance_CASRN>
867-54-9

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1,1-dibromoacetone

>  <STRUCTURE_SMILES>
CC(C(Br)Br)=O

>  <STRUCTURE_Parent_SMILES>
CC(C(Br)Br)=O

>  <STRUCTURE_InChI>
InChI=1/C3H4Br2O/c1-2(6)3(4)5/h3H,1H3

>  <STRUCTURE_InChIKey>
ZABBFAHZPHMIJC-UHFFFAOYAQ

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Haloketones

>  <ActivityScore_DBPCAN>
30

>  <ActivityOutcome_DBPCAN>
active

>  <ActivityConcernLevel_Carcinogenicity>
Low-Moderate

>  <ActivityConcernLevel_Rationale>
Structural analogy to 1,1-dichloropropanone but with bromine expected to be a better leaving group than chlorine.  

>  <ActivityConcernLevel_RationaleSource>
EHP Table 9

>  <Analog_ChemicalName>
1,1-dichloropropanone

>  <Analog_CASRN>
NOCAS

>  <Analog_SMILES>
ClC(Cl)C(=O)C

>  <Note_DBPCAN>
1,1-Dibromoacetone

$$$$

 18 18  0  0  0  0  0  0  0  0  2 V2000
    2.6616   -5.7587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3253   -4.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6616   -3.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3273   -3.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3273   -4.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3273   -2.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3253   -2.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6595   -2.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3232   -1.1545    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.6595    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.6505   -1.1545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3232   -3.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6595   -4.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3232   -5.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4708   -5.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9869   -6.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1687   -6.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  CHG  2  10   1  11  -1
M  END
>  <DSSTox_RID>
21559

>  <DSSTox_CID>
1559

>  <DSSTox_Generic_SID>
21559

>  <DSSTox_FileID>
78_DBPCAN_v4b

>  <STRUCTURE_Formula>
C14H21NO3

>  <STRUCTURE_MolecularWeight>
251.3248

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
2,6-Di-tert-butyl-4-nitrophenol

>  <TestSubstance_CASRN>
728-40-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2,6-di-tert-butyl-4-nitrophenol

>  <STRUCTURE_SMILES>
OC1=C(C(C)(C)C)C=C([N+]([O-])=O)C=C1C(C)(C)C

>  <STRUCTURE_Parent_SMILES>
OC1=C(C(C)(C)C)C=C([N+]([O-])=O)C=C1C(C)(C)C

>  <STRUCTURE_InChI>
InChI=1/C14H21NO3/c1-13(2,3)10-7-9(15(17)18)8-11(12(10)16)14(4,5)6/h7-8,16H,1-6H3

>  <STRUCTURE_InChIKey>
FCGKUUOTWLWJHE-UHFFFAOYAO

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated aromatics

>  <ActivityScore_DBPCAN>
30

>  <ActivityOutcome_DBPCAN>
active

>  <ActivityConcernLevel_Carcinogenicity>
Low-Moderate

>  <ActivityConcernLevel_Rationale>
Possible concern because this compound is an aromatic amine precursor.  

>  <ActivityConcernLevel_RationaleSource>
author communication

$$$$

  5  4  0  0  0  0  0  0  0  0  1 V2000
    3.4567   -1.9945    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3056   -1.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3056    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1511   -1.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
M  END
>  <DSSTox_RID>
21560

>  <DSSTox_CID>
1560

>  <DSSTox_Generic_SID>
21560

>  <DSSTox_FileID>
79_DBPCAN_v4b

>  <STRUCTURE_Formula>
C2H2Cl2O

>  <STRUCTURE_MolecularWeight>
112.9432

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Dichloroacetaldehyde

>  <TestSubstance_CASRN>
79-02-7

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
dichloroacetaldehyde

>  <STRUCTURE_SMILES>
ClC(Cl)C=O

>  <STRUCTURE_Parent_SMILES>
ClC(Cl)C=O

>  <STRUCTURE_InChI>
InChI=1/C2H2Cl2O/c3-2(4)1-5/h1-2H

>  <STRUCTURE_InChIKey>
NWQWQKUXRJYXFH-UHFFFAOYAA

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Haloaldehydes

>  <ActivityScore_DBPCAN>
50

>  <ActivityOutcome_DBPCAN>
active

>  <ActivityConcernLevel_Carcinogenicity>
Moderate

>  <ActivityConcernLevel_Rationale>
May be a weak crosslinker.  This compound will oxidize to dichloroacetic acid which is a rodent carcinogen.  Negative genotoxicity data (-UDS, -CHO, -V79).

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Analog_ChemicalName>
dichloroacetic acid

>  <Analog_CASRN>
79-43-6

>  <Analog_SMILES>
ClC(Cl)C(=O)O

$$$$

  6  5  0  0  0  0  0  0  0  0  1 V2000
    3.3250   -1.1509    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9943   -1.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3307    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3307   -2.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9943   -3.4563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
M  END
>  <DSSTox_RID>
21561

>  <DSSTox_CID>
1561

>  <DSSTox_Generic_SID>
21561

>  <DSSTox_FileID>
80_DBPCAN_v4b

>  <STRUCTURE_Formula>
C2H3Cl2NO

>  <STRUCTURE_MolecularWeight>
127.9578

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
2,2-Dichloroacetamide

>  <TestSubstance_CASRN>
683-72-7

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2,2-dichloroacetamide

>  <STRUCTURE_SMILES>
C(Cl)(Cl)C(=O)N

>  <STRUCTURE_Parent_SMILES>
C(Cl)(Cl)C(=O)N

>  <STRUCTURE_InChI>
InChI=1/C2H3Cl2NO/c3-1(4)2(5)6/h1H,(H2,5,6)/f/h5H2

>  <STRUCTURE_InChIKey>
WCGGWVOVFQNRRS-GLFQYTTQCH

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Haloamines and haloamides

>  <ActivityScore_DBPCAN>
30

>  <ActivityOutcome_DBPCAN>
active

>  <ActivityConcernLevel_Carcinogenicity>
Low-Moderate

>  <ActivityConcernLevel_Rationale>
Structural analogy to dichloroacetic acid which is a mouse and rat carcinogen.

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Analog_ChemicalName>
dichloroacetic acid

>  <Analog_CASRN>
79-43-6

>  <Analog_SMILES>
ClC(Cl)C(=O)O

$$$$

  5  4  0  0  0  0  0  0  0  0  1 V2000
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6633   -1.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300   -2.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6600   -2.3041    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6633   -3.4545    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
M  END
>  <DSSTox_RID>
21562

>  <DSSTox_CID>
1562

>  <DSSTox_Generic_SID>
21562

>  <DSSTox_FileID>
81_DBPCAN_v4b

>  <STRUCTURE_Formula>
C2HCl2N

>  <STRUCTURE_MolecularWeight>
109.942

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Dichloroacetonitrile

>  <TestSubstance_CASRN>
3018-12-0

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
dichloroacetonitrile

>  <STRUCTURE_SMILES>
N#CC(Cl)Cl

>  <STRUCTURE_Parent_SMILES>
N#CC(Cl)Cl

>  <STRUCTURE_InChI>
InChI=1/C2HCl2N/c3-2(4)1-5/h2H

>  <STRUCTURE_InChIKey>
STZZWJCGRKXEFF-UHFFFAOYAZ

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Halonitriles

>  <ActivityScore_DBPCAN>
30

>  <ActivityOutcome_DBPCAN>
active

>  <ActivityConcernLevel_Carcinogenicity>
Low-Moderate

>  <ActivityConcernLevel_Rationale>
This compound has a somewhat active chlorine.  Negative in skin tumor initiation and lung adenoma assays (80,81); some positive and some equivocal genotoxicity data (69,83,84).

>  <ActivityConcernLevel_RationaleSource>
EHP Table 7

>  <Note_DBPCAN>
National Occurrence Data chemical list provided in Table 1 of Main Citation

$$$$

 10 10  0  0  0  0  0  0  0  0  1 V2000
    4.6084   -2.6590    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4563   -1.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3042   -2.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1521   -1.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6590    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4563   -0.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3042    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1521   -0.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <DSSTox_RID>
21563

>  <DSSTox_CID>
1563

>  <DSSTox_Generic_SID>
21563

>  <DSSTox_FileID>
82_DBPCAN_v4b

>  <STRUCTURE_Formula>
C6H4Cl2O2

>  <STRUCTURE_MolecularWeight>
179.0024

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
4,6-Dichloro-1,3-benzenediol

>  <TestSubstance_CASRN>
137-19-9

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
4,6-dichlorobenzene-1,3-diol

>  <STRUCTURE_SMILES>
ClC(C=C1Cl)=C(C=C1O)O

>  <STRUCTURE_Parent_SMILES>
ClC(C=C1Cl)=C(C=C1O)O

>  <STRUCTURE_InChI>
InChI=1/C6H4Cl2O2/c7-3-1-4(8)6(10)2-5(3)9/h1-2,9-10H

>  <STRUCTURE_InChIKey>
GRLQBYQELUWBIO-UHFFFAOYAC

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Halogenated aromatics

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Structural analogy to resorcinol which has negative cancer bioassay data.  

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Analog_ChemicalName>
resorcinol

>  <Analog_CASRN>
108-46-3

>  <Analog_SMILES>
c1cc(O)cc(O)c1

>  <Note_DBPCAN>
4,6-Dichloroesorcinol

$$$$

  7  6  0  0  0  0  0  0  0  0  1 V2000
    1.3315    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9950   -1.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315   -2.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3037    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9950   -3.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6584   -4.6073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3265   -1.1518    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  3  0  0  0  0
M  END
>  <DSSTox_RID>
21564

>  <DSSTox_CID>
1564

>  <DSSTox_Generic_SID>
21564

>  <DSSTox_FileID>
83_DBPCAN_v4b

>  <STRUCTURE_Formula>
C3H2BrCl2N

>  <STRUCTURE_MolecularWeight>
202.8655

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
2,3-Dichloro-3-bromopropanenitrile

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
3-bromo-2,3-dichloropropanenitrile

>  <STRUCTURE_SMILES>
ClC(C(Cl)C#N)Br

>  <STRUCTURE_Parent_SMILES>
ClC(C(Cl)C#N)Br

>  <STRUCTURE_InChI>
InChI=1/C3H2BrCl2N/c4-3(6)2(5)1-7/h2-3H

>  <STRUCTURE_InChIKey>
CKKRIQBEZKJDNQ-UHFFFAOYAP

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Halonitriles

>  <ActivityScore_DBPCAN>
50

>  <ActivityOutcome_DBPCAN>
active

>  <ActivityConcernLevel_Carcinogenicity>
Moderate

>  <ActivityConcernLevel_Rationale>
This compound has vicinally substituted active halogens and may have genotoxic potential via GSH-mediated activation.  Concern level at the low end of M.  

>  <ActivityConcernLevel_RationaleSource>
EHP Table 7

>  <Note_DBPCAN>
2,3-Dichloro-3-bromoproionitrile

$$$$

  6  5  0  0  0  0  0  0  0  0  1 V2000
    3.3250   -1.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9943   -1.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3307    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3307   -2.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9943   -3.4563    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <DSSTox_RID>
21565

>  <DSSTox_CID>
1565

>  <DSSTox_Generic_SID>
21565

>  <DSSTox_FileID>
84_DBPCAN_v4b

>  <STRUCTURE_Formula>
C4H8Cl2

>  <STRUCTURE_MolecularWeight>
127.0132

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
2,3-Dichlorobutane

>  <TestSubstance_CASRN>
7581-97-7

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2,3-dichlorobutane

>  <STRUCTURE_SMILES>
CC(Cl)C(Cl)C

>  <STRUCTURE_Parent_SMILES>
CC(Cl)C(Cl)C

>  <STRUCTURE_InChI>
InChI=1/C4H8Cl2/c1-3(5)4(2)6/h3-4H,1-2H3

>  <STRUCTURE_InChIKey>
RMISVOPUIFJTEO-UHFFFAOYAV

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Haloalkanes and haloalkenes

>  <ActivityScore_DBPCAN>
30

>  <ActivityOutcome_DBPCAN>
active

>  <ActivityConcernLevel_Carcinogenicity>
Low-Moderate

>  <ActivityConcernLevel_Rationale>
Vicinal dichloro substitution may lead to GSH-mediated activation, but internal location of chlorine may limit its genotoxic potential.  

>  <ActivityConcernLevel_RationaleSource>
EHP Table 6

$$$$

  7  6  0  0  0  0  0  0  0  0  1 V2000
    0.0000   -1.3309    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1523   -1.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3046   -1.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4570   -1.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6093   -1.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7616   -0.6626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3046    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  3  0  0  0  0
M  END
>  <DSSTox_RID>
21566

>  <DSSTox_CID>
1566

>  <DSSTox_Generic_SID>
21566

>  <DSSTox_FileID>
85_DBPCAN_v4b

>  <STRUCTURE_Formula>
C4H5Cl2N

>  <STRUCTURE_MolecularWeight>
137.9962

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
3,4-Dichlorobutanenitrile

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
3,4-dichlorobutanenitrile

>  <STRUCTURE_SMILES>
ClCC(CC#N)Cl

>  <STRUCTURE_Parent_SMILES>
ClCC(CC#N)Cl

>  <STRUCTURE_InChI>
InChI=1/C4H5Cl2N/c5-3-4(6)1-2-7/h4H,1,3H2

>  <STRUCTURE_InChIKey>
PUFZOQWAWMKJAQ-UHFFFAOYAP

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Halonitriles

>  <ActivityScore_DBPCAN>
50

>  <ActivityOutcome_DBPCAN>
active

>  <ActivityConcernLevel_Carcinogenicity>
Moderate

>  <ActivityConcernLevel_Rationale>
This compound has vicinal dichloro substitution and may have genotoxic potential via GSH-mediated activation.  Concern level at the low end of M.  

>  <ActivityConcernLevel_RationaleSource>
EHP Table 7

>  <Note_DBPCAN>
3,4-Dichlorobutyronitrile

$$$$

  8  7  0  0  0  0  0  0  0  0  1 V2000
    3.3263   -3.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6610   -1.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3305   -1.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3305   -3.3263    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3305   -0.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4814    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1796    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9958    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
>  <DSSTox_RID>
21567

>  <DSSTox_CID>
1567

>  <DSSTox_Generic_SID>
21567

>  <DSSTox_FileID>
86_DBPCAN_v4b

>  <STRUCTURE_Formula>
C4H6Cl2O2

>  <STRUCTURE_MolecularWeight>
156.9962

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
2,2-Dichlorobutanoic acid

>  <TestSubstance_CASRN>
13023-00-2

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2,2-dichlorobutanoic acid

>  <STRUCTURE_SMILES>
CCC(Cl)(C(O)=O)Cl

>  <STRUCTURE_Parent_SMILES>
CCC(Cl)(C(O)=O)Cl

>  <STRUCTURE_InChI>
InChI=1/C4H6Cl2O2/c1-2-4(5,6)3(7)8/h2H2,1H3,(H,7,8)/f/h7H

>  <STRUCTURE_InChIKey>
OBLYWUBMZGHQDN-QDQILVOLCI

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Haloacids

>  <ActivityScore_DBPCAN>
10

>  <ActivityOutcome_DBPCAN>
inconclusive

>  <ActivityConcernLevel_Carcinogenicity>
Marginal

>  <ActivityConcernLevel_Rationale>
The chlorine in this compound is only somewhat active.

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Note_DBPCAN>
2,2-Dichlorobutyric acid

$$$$

  7  6  0  0  0  0  0  0  0  0  1 V2000
    0.0000   -2.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3291   -2.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9956   -1.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3247   -1.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9912   -2.3029    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9912    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <DSSTox_RID>
21568

>  <DSSTox_CID>
1568

>  <DSSTox_Generic_SID>
21568

>  <DSSTox_FileID>
87_DBPCAN_v4b

>  <STRUCTURE_Formula>
C4H6Cl2O

>  <STRUCTURE_MolecularWeight>
140.9968

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
1,1-Dichloro-2-butanone

>  <TestSubstance_CASRN>
2648-56-8

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1,1-dichlorobutan-2-one

>  <STRUCTURE_SMILES>
CCC(C(Cl)Cl)=O

>  <STRUCTURE_Parent_SMILES>
CCC(C(Cl)Cl)=O

>  <STRUCTURE_InChI>
InChI=1/C4H6Cl2O/c1-2-3(7)4(5)6/h4H,2H2,1H3

>  <STRUCTURE_InChIKey>
SNWBFNJXVNSVKM-UHFFFAOYAM

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Haloketones

>  <ActivityScore_DBPCAN>
30

>  <ActivityOutcome_DBPCAN>
active

>  <ActivityConcernLevel_Carcinogenicity>
Low-Moderate

>  <ActivityConcernLevel_Rationale>
Structural analogy to 1,1-dichloropropanone.  The chlorines are only somewhat active.  Concern level at low end of LM.

>  <ActivityConcernLevel_RationaleSource>
EHP Table 9

>  <Analog_ChemicalName>
1,1-dichloropropanone

>  <Analog_CASRN>
NOCAS

>  <Analog_SMILES>
ClC(Cl)C(=O)C

$$$$

  7  6  0  0  0  0  0  0  0  0  1 V2000
    1.3304   -3.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3304   -1.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6608   -1.9956    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3304   -0.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4812    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1796    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9956    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
M  END
>  <DSSTox_RID>
21569

>  <DSSTox_CID>
1569

>  <DSSTox_Generic_SID>
21569

>  <DSSTox_FileID>
88_DBPCAN_v4b

>  <STRUCTURE_Formula>
C4H6Cl2O

>  <STRUCTURE_MolecularWeight>
140.9968

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
3,3-Dichloro-2-butanone

>  <TestSubstance_CASRN>
2648-57-9

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
3,3-dichlorobutan-2-one

>  <STRUCTURE_SMILES>
CC(Cl)(C(C)=O)Cl

>  <STRUCTURE_Parent_SMILES>
CC(Cl)(C(C)=O)Cl

>  <STRUCTURE_InChI>
InChI=1/C4H6Cl2O/c1-3(7)4(2,5)6/h1-2H3

>  <STRUCTURE_InChIKey>
WBVOVRCGXKWAQT-UHFFFAOYAB

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Haloketones

>  <ActivityScore_DBPCAN>
10

>  <ActivityOutcome_DBPCAN>
inconclusive

>  <ActivityConcernLevel_Carcinogenicity>
Marginal

>  <ActivityConcernLevel_Rationale>
The chlorines are only marginally active and are not terminal.  

>  <ActivityConcernLevel_RationaleSource>
EHP Table 9

$$$$

  4  3  0  0  0  0  0  0  0  0  1 V2000
    1.9950    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.3292   -1.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9950   -2.3037    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1518    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
M  END
>  <DSSTox_RID>
21570

>  <DSSTox_CID>
1570

>  <DSSTox_Generic_SID>
21570

>  <DSSTox_FileID>
89_DBPCAN_v4b

>  <STRUCTURE_Formula>
CHCl2I

>  <STRUCTURE_MolecularWeight>
210.8294

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Dichloroiodomethane

>  <TestSubstance_CASRN>
594-04-7

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
dichloro(iodo)methane

>  <STRUCTURE_SMILES>
IC(Cl)Cl

>  <STRUCTURE_Parent_SMILES>
IC(Cl)Cl

>  <STRUCTURE_InChI>
InChI=1/CHCl2I/c2-1(3)4/h1H

>  <STRUCTURE_InChIKey>
HNLZCOJXSLDGKD-UHFFFAOYAG

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Haloalkanes and haloalkenes

>  <ActivityScore_DBPCAN>
50

>  <ActivityOutcome_DBPCAN>
active

>  <ActivityConcernLevel_Carcinogenicity>
Moderate

>  <ActivityConcernLevel_Rationale>
Structural analogy to bromodichloromethane and chloroform, which are both carcinogenic (47).  The iodo group is expected to be an even better leaving group than the chloro/bromo group.  

>  <ActivityConcernLevel_RationaleSource>
EHP Table 6

>  <Analog_ChemicalName>
bromodichloromethane

>  <Analog_CASRN>
75-27-4

>  <Analog_SMILES>
C(Br)(Cl)C

$$$$

  7  6  0  0  0  0  0  0  0  0  1 V2000
    4.2973   -2.3034    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9694   -2.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3034   -1.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6373    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1517   -1.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4550   -0.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <DSSTox_RID>
21571

>  <DSSTox_CID>
1571

>  <DSSTox_Generic_SID>
21571

>  <DSSTox_FileID>
90_DBPCAN_v4b

>  <STRUCTURE_Formula>
C5H10Cl2

>  <STRUCTURE_MolecularWeight>
141.04

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
1,2-Dichloro-2-methyl butane

>  <TestSubstance_CASRN>
23010-04-0

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1,2-dichloro-2-methylbutane

>  <STRUCTURE_SMILES>
ClCC(Cl)(CC)C

>  <STRUCTURE_Parent_SMILES>
ClCC(Cl)(CC)C

>  <STRUCTURE_InChI>
InChI=1/C5H10Cl2/c1-3-5(2,7)4-6/h3-4H2,1-2H3

>  <STRUCTURE_InChIKey>
KVPMOKIQASUYOV-UHFFFAOYAY

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Haloalkanes and haloalkenes

>  <ActivityScore_DBPCAN>
30

>  <ActivityOutcome_DBPCAN>
active

>  <ActivityConcernLevel_Carcinogenicity>
Low-Moderate

>  <ActivityConcernLevel_Rationale>
Structural analogy to 2-chloroisobutane, which is positive in the lung adenoma assay (56).  Vicinal substitution may lead to GSH-mediated activation, but methyl substitution may lead to steric hindrance.

>  <ActivityConcernLevel_RationaleSource>
EHP Table 6

>  <Analog_ChemicalName>
2-chloroisobutane

>  <Analog_CASRN>
NOCAS

>  <Analog_SMILES>
C(Cl)C(C)C

$$$$

  9  8  0  0  0  0  0  0  0  0  1 V2000
    3.9897   -2.3035    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6582   -2.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9948   -3.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6634   -3.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6582   -4.6070    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9948   -1.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6634   -1.1517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6582    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <DSSTox_RID>
21572

>  <DSSTox_CID>
423

>  <DSSTox_Generic_SID>
20423

>  <DSSTox_FileID>
91_DBPCAN_v4b

>  <STRUCTURE_Formula>
C4H2Cl2O3

>  <STRUCTURE_MolecularWeight>
168.9629

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent 

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
2,3-Dichloro-4-oxobutenoic acid

>  <TestSubstance_CASRN>
87-56-9

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(2Z)-2,3-dichloro-4-oxobut-2-enoic acid

>  <STRUCTURE_SMILES>
O=CC(\Cl)=C(\Cl)C(O)=O

>  <STRUCTURE_Parent_SMILES>
O=CC(\Cl)=C(\Cl)C(O)=O

>  <STRUCTURE_InChI>
InChI=1/C4H2Cl2O3/c5-2(1-7)3(6)4(8)9/h1H,(H,8,9)/b3-2-/f/h8H

>  <STRUCTURE_InChIKey>
LUMLZKVIXLWTCI-ZHJZXZFFDN

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Halofuranones and related compounds

>  <ActivityScore_DBPCAN>
50

>  <ActivityOutcome_DBPCAN>
active

>  <ActivityConcernLevel_Carcinogenicity>
Moderate

>  <ActivityConcernLevel_Rationale>
Structural analogy to MX but expected to be less reactive.  Positive genotoxicity data (Ames, E. coli, sister chromatid exchange in Chinese hamster ovary cells) but less active than MX (54, 55, 74).

>  <ActivityConcernLevel_RationaleSource>
EHP Table 5

>  <Analog_ChemicalName>
(MX) 3-chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone

>  <Analog_CASRN>
NOCAS

>  <Analog_SMILES>
OC1OC(C(Cl)C1C(Cl)Cl)=O

>  <Note_DBPCAN>
Mucochloric acid; 3,4-dichloro-5-hydroxy-2(5H)-furanone

$$$$

  8  7  0  0  0  0  0  0  0  0  1 V2000
    0.0000   -1.3312    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1526   -1.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3051   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3051    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4577   -1.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6103   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6103    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7628   -1.9939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <DSSTox_RID>
21573

>  <DSSTox_CID>
1573

>  <DSSTox_Generic_SID>
21573

>  <DSSTox_FileID>
92_DBPCAN_v4b

>  <STRUCTURE_Formula>
C5H10Cl2O

>  <STRUCTURE_MolecularWeight>
157.0394

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
4,5-Dichloro-2-pentanol

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
4,5-dichloropentan-2-ol

>  <STRUCTURE_SMILES>
ClCC(Cl)CC(C)O

>  <STRUCTURE_Parent_SMILES>
ClCC(Cl)CC(C)O

>  <STRUCTURE_InChI>
InChI=1/C5H10Cl2O/c1-4(8)2-5(7)3-6/h4-5,8H,2-3H2,1H3

>  <STRUCTURE_InChIKey>
PEJVTBWIKOSLLB-UHFFFAOYAP

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Other halogenated organics

>  <ActivityScore_DBPCAN>
30

>  <ActivityOutcome_DBPCAN>
active

>  <ActivityConcernLevel_Carcinogenicity>
Low-Moderate

>  <ActivityConcernLevel_Rationale>
Terminal and vicinal active chlorine.

>  <ActivityConcernLevel_RationaleSource>
author communication

$$$$

  8  7  0  0  0  0  0  0  0  0  1 V2000
    1.3300    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300   -1.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6599   -1.3300    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3300    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3300   -2.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1781   -3.3249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4819   -3.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6338   -2.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <DSSTox_RID>
21574

>  <DSSTox_CID>
1574

>  <DSSTox_Generic_SID>
21574

>  <DSSTox_FileID>
93_DBPCAN_v4b

>  <STRUCTURE_Formula>
C5H8Cl2O

>  <STRUCTURE_MolecularWeight>
155.0236

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
2,2-Dichloro-3-pentanone

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2,2-dichloropentan-3-one

>  <STRUCTURE_SMILES>
CC(Cl)(Cl)C(=O)CC

>  <STRUCTURE_Parent_SMILES>
CC(Cl)(Cl)C(=O)CC

>  <STRUCTURE_InChI>
InChI=1/C5H8Cl2O/c1-3-4(8)5(2,6)7/h3H2,1-2H3

>  <STRUCTURE_InChIKey>
BMDBRMSPWDBXGN-UHFFFAOYAG

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Haloketones

>  <ActivityScore_DBPCAN>
10

>  <ActivityOutcome_DBPCAN>
inconclusive

>  <ActivityConcernLevel_Carcinogenicity>
Marginal

>  <ActivityConcernLevel_Rationale>
The chlorines are only marginally active and are not terminal.  

>  <ActivityConcernLevel_RationaleSource>
EHP Table 9

$$$$

  7  6  0  0  0  0  0  0  0  0  1 V2000
    0.0000   -1.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3304   -1.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6608   -1.9956    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3304   -3.3260    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3304   -0.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1796    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4812    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
>  <DSSTox_RID>
21575

>  <DSSTox_CID>
1575

>  <DSSTox_Generic_SID>
21575

>  <DSSTox_FileID>
94_DBPCAN_v4b

>  <STRUCTURE_Formula>
C3H4Cl2O2

>  <STRUCTURE_MolecularWeight>
142.9694

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
2,2-Dichloropropanoic acid

>  <TestSubstance_CASRN>
75-99-0

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2,2-dichloropropanoic acid

>  <STRUCTURE_SMILES>
CC(Cl)(Cl)C(O)=O

>  <STRUCTURE_Parent_SMILES>
CC(Cl)(Cl)C(O)=O

>  <STRUCTURE_InChI>
InChI=1/C3H4Cl2O2/c1-3(4,5)2(6)7/h1H3,(H,6,7)/f/h6H

>  <STRUCTURE_InChIKey>
NDUPDOJHUQKPAG-BRMMOCHJCA

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Haloacids

>  <ActivityScore_DBPCAN>
10

>  <ActivityOutcome_DBPCAN>
inconclusive

>  <ActivityConcernLevel_Carcinogenicity>
Marginal

>  <ActivityConcernLevel_Rationale>
Somewhat active chlorine.

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Note_DBPCAN>
2,2-Dichloropropionic acid

$$$$

  6  5  0  0  0  0  0  0  0  0  1 V2000
    1.3307    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9943   -1.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3307   -2.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9943   -3.4563    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3053    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3250   -1.1509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
M  END
>  <DSSTox_RID>
21576

>  <DSSTox_CID>
1576

>  <DSSTox_Generic_SID>
21576

>  <DSSTox_FileID>
95_DBPCAN_v4b

>  <STRUCTURE_Formula>
C3H4Cl2O

>  <STRUCTURE_MolecularWeight>
126.97

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
1,1-Dichloropropanone

>  <TestSubstance_CASRN>
513-88-2

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1,1-dichloroacetone

>  <STRUCTURE_SMILES>
CC(C(Cl)Cl)=O

>  <STRUCTURE_Parent_SMILES>
CC(C(Cl)Cl)=O

>  <STRUCTURE_InChI>
InChI=1/C3H4Cl2O/c1-2(6)3(4)5/h3H,1H3

>  <STRUCTURE_InChIKey>
CSVFWMMPUJDVKH-UHFFFAOYAM

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Haloketones

>  <ActivityScore_DBPCAN>
30

>  <ActivityOutcome_DBPCAN>
active

>  <ActivityConcernLevel_Carcinogenicity>
Low-Moderate

>  <ActivityConcernLevel_Rationale>
The chlorines are somewhat active.  Negative skin tumor initiator (63).  Weak or mixed genotoxicity (+SOS, w+Ames, -newt micronucleus) data (48, 86,87).  Concern level at low end of LM.

>  <ActivityConcernLevel_RationaleSource>
EHP Table 9

>  <Note_DBPCAN>
National Occurrence Data chemical list provided in Table 1 of Main Citation

$$$$

  6  5  0  0  0  0  0  0  0  0  1 V2000
    2.3042    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3042   -1.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4563   -1.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084   -1.3318    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1521   -1.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3318    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <DSSTox_RID>
21577

>  <DSSTox_CID>
1577

>  <DSSTox_Generic_SID>
21577

>  <DSSTox_FileID>
96_DBPCAN_v4b

>  <STRUCTURE_Formula>
C3H4Cl2O

>  <STRUCTURE_MolecularWeight>
126.97

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
1,3-Dichloropropanone

>  <TestSubstance_CASRN>
534-07-6

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1,3-dichloroacetone

>  <STRUCTURE_SMILES>
O=C(CCl)CCl

>  <STRUCTURE_Parent_SMILES>
O=C(CCl)CCl

>  <STRUCTURE_InChI>
InChI=1/C3H4Cl2O/c4-1-3(6)2-5/h1-2H2

>  <STRUCTURE_InChIKey>
SUNMBRGCANLOEG-UHFFFAOYAE

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Haloketones

>  <ActivityScore_DBPCAN>
50

>  <ActivityOutcome_DBPCAN>
active

>  <ActivityConcernLevel_Carcinogenicity>
Moderate

>  <ActivityConcernLevel_Rationale>
This compound is a potential cross-linking agent via its active chlorine at both termini.  Positive skin tumor initiator (63) and positive genotoxicity data (Ames, SOS, newt micronucleus) and strong GS depletor (48,86,87).

>  <ActivityConcernLevel_RationaleSource>
EHP Table 9

$$$$

  7  6  0  0  0  0  0  0  0  0  1 V2000
    4.6073   -1.9950    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4555   -1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4555    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3037   -1.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1518   -1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1518    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
>  <DSSTox_RID>
21578

>  <DSSTox_CID>
1578

>  <DSSTox_Generic_SID>
21578

>  <DSSTox_FileID>
97_DBPCAN_v4b

>  <STRUCTURE_Formula>
C3H2Cl2O2

>  <STRUCTURE_MolecularWeight>
140.9536

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
3,3-Dichloropropenoic acid

>  <TestSubstance_CASRN>
13167-36-7

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
3,3-dichloroacrylic acid

>  <STRUCTURE_SMILES>
ClC(Cl)=CC(O)=O

>  <STRUCTURE_Parent_SMILES>
ClC(Cl)=CC(O)=O

>  <STRUCTURE_InChI>
InChI=1/C3H2Cl2O2/c4-2(5)1-3(6)7/h1H,(H,6,7)/f/h6H

>  <STRUCTURE_InChIKey>
HYODZVPUCNBWNY-BRMMOCHJCD

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Haloacids

>  <ActivityScore_DBPCAN>
10

>  <ActivityOutcome_DBPCAN>
inconclusive

>  <ActivityConcernLevel_Carcinogenicity>
Marginal

>  <ActivityConcernLevel_Rationale>
This compound may be genotoxic via Michael addition, however the terminal chlorine hinders this mechanism.

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Note_DBPCAN>
3,3-Dichloroacrylic acid

$$$$

  8  8  0  0  0  0  0  0  0  0  1 V2000
    2.3413   -2.5238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0772   -2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8932    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0772   -0.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3413   -0.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1202   -1.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4511   -1.4466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
>  <DSSTox_RID>
21579

>  <DSSTox_CID>
1579

>  <DSSTox_Generic_SID>
21579

>  <DSSTox_FileID>
98_DBPCAN_v4b

>  <STRUCTURE_Formula>
C4H4Cl2O2

>  <STRUCTURE_MolecularWeight>
154.9804

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Dihydro-4,5-dichloro-2(3H)-furanone

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
4,5-dichlorodihydrofuran-2(3H)-one

>  <STRUCTURE_SMILES>
O1C(Cl)C(Cl)CC1(=O)

>  <STRUCTURE_Parent_SMILES>
O1C(Cl)C(Cl)CC1(=O)

>  <STRUCTURE_InChI>
InChI=1/C4H4Cl2O2/c5-2-1-3(7)8-4(2)6/h2,4H,1H2

>  <STRUCTURE_InChIKey>
XBHAKMVKQPJLNK-UHFFFAOYAD

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Halofuranones and related compounds

>  <ActivityScore_DBPCAN>
30

>  <ActivityOutcome_DBPCAN>
active

>  <ActivityConcernLevel_Carcinogenicity>
Low-Moderate

>  <ActivityConcernLevel_Rationale>
Active chlorine, possible acylating agent, possible GSH-mediated activation of vicinally substituted chlorine, may generate haloaldehyde after ring opening.

>  <ActivityConcernLevel_RationaleSource>
EHP Table 5

$$$$

 11 11  0  0  0  0  0  0  0  0  1 V2000
    1.9925   -2.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6567   -1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9910   -1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6552   -2.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9835   -2.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9910   -3.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6567   -3.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6552    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6642   -2.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.4525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
>  <DSSTox_RID>
21580

>  <DSSTox_CID>
1212

>  <DSSTox_Generic_SID>
21212

>  <DSSTox_FileID>
99_DBPCAN_v4b

>  <STRUCTURE_Formula>
C7H6O4

>  <STRUCTURE_MolecularWeight>
154.122

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent 

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
3,4-Dihydroxybenzoic acid

>  <TestSubstance_CASRN>
99-50-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
3,4-dihydroxybenzoic acid

>  <STRUCTURE_SMILES>
C1(=CC(=C(O)C=C1)O)C(O)=O

>  <STRUCTURE_Parent_SMILES>
C1(=CC(=C(O)C=C1)O)C(O)=O

>  <STRUCTURE_InChI>
InChI=1/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)/f/h10H

>  <STRUCTURE_InChIKey>
YQUVCSBJEUQKSH-KZFATGLACZ

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated aromatics

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Potential activaction to reactive ortho quinone but concern mitigated by presence of hydrophilic acid group.

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Note_DBPCAN>
3,4-Dihydroxybenzoic acid

$$$$

 10  9  0  0  0  0  0  0  0  0  1 V2000
    0.0000   -1.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1502   -1.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3059   -1.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4561   -1.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7910   -0.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1211   -2.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4561   -3.6359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4512   -2.4857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6063   -0.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1502    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
>  <DSSTox_RID>
21581

>  <DSSTox_CID>
1581

>  <DSSTox_Generic_SID>
21581

>  <DSSTox_FileID>
100_DBPCAN_v4b

>  <STRUCTURE_Formula>
C6H10O4

>  <STRUCTURE_MolecularWeight>
146.1426

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
2,2-Dimethylbutanedioic acid

>  <TestSubstance_CASRN>
597-43-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2,2-dimethylsuccinic acid

>  <STRUCTURE_SMILES>
OC(CC(C)(C(O)=O)C)=O

>  <STRUCTURE_Parent_SMILES>
OC(CC(C)(C(O)=O)C)=O

>  <STRUCTURE_InChI>
InChI=1/C6H10O4/c1-6(2,5(9)10)3-4(7)8/h3H2,1-2H3,(H,7,8)(H,9,10)/f/h7,9H

>  <STRUCTURE_InChIKey>
GOHPTLYPQCTZSE-AUDIXQRPCU

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated acids

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Dicarboxylic acids not generally associated with carcinogenicity.  

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Note_DBPCAN>
2,2-Dimethylsuccinic acid

$$$$

  8  8  0  0  0  0  0  0  0  0  1 V2000
    1.6997    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1117   -1.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3759   -1.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3759   -3.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1117   -3.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6997   -4.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3298   -2.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
>  <DSSTox_RID>
21582

>  <DSSTox_CID>
1582

>  <DSSTox_Generic_SID>
21582

>  <DSSTox_FileID>
101_DBPCAN_v4b

>  <STRUCTURE_Formula>
C7H12O

>  <STRUCTURE_MolecularWeight>
112.1712

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
2,5-Dimethylcyclopentanone

>  <TestSubstance_CASRN>
404-10-92

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2,5-dimethylcyclopentanone

>  <STRUCTURE_SMILES>
CC1CCC(C)C1=O

>  <STRUCTURE_Parent_SMILES>
CC1CCC(C)C1=O

>  <STRUCTURE_InChI>
InChI=1/C7H12O/c1-5-3-4-6(2)7(5)8/h5-6H,3-4H2,1-2H3

>  <STRUCTURE_InChIKey>
MKLARKDYEBNZFK-UHFFFAOYAM

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated ketones

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Non-halogenated; monoketone functional group not generally associated with carcinogenicity.

>  <ActivityConcernLevel_RationaleSource>
author communication

$$$$

  6  5  0  0  0  0  0  0  0  0  1 V2000
    1.3307    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9943   -1.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3307   -2.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9943   -3.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3250   -1.1509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
M  END
>  <DSSTox_RID>
21583

>  <DSSTox_CID>
1583

>  <DSSTox_Generic_SID>
21583

>  <DSSTox_FileID>
102_DBPCAN_v4b

>  <STRUCTURE_Formula>
C4H6O2

>  <STRUCTURE_MolecularWeight>
86.0892

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Dimethyl glyoxal

>  <TestSubstance_CASRN>
431-03-8

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
biacetyl

>  <STRUCTURE_SMILES>
CC(C(C)=O)=O

>  <STRUCTURE_Parent_SMILES>
CC(C(C)=O)=O

>  <STRUCTURE_InChI>
InChI=1/C4H6O2/c1-3(5)4(2)6/h1-2H3

>  <STRUCTURE_InChIKey>
QSJXEFYPDANLFS-UHFFFAOYAX

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated ketones

>  <ActivityScore_DBPCAN>
30

>  <ActivityOutcome_DBPCAN>
active

>  <ActivityConcernLevel_Carcinogenicity>
Low-Moderate

>  <ActivityConcernLevel_Rationale>
Reactive alpha,beta-diketone.  Local tumor induction when administered via subcutaneous injection.  Positive Ames assay. 

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Note_DBPCAN>
2,3-butanedione

$$$$

 10  9  0  0  0  0  0  0  0  0  1 V2000
    3.4535    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4535   -1.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6070   -1.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7535   -1.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9070   -1.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7535    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3000   -1.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1535   -1.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1535    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <DSSTox_RID>
21584

>  <DSSTox_CID>
1584

>  <DSSTox_Generic_SID>
21584

>  <DSSTox_FileID>
103_DBPCAN_v4b

>  <STRUCTURE_Formula>
C9H14O

>  <STRUCTURE_MolecularWeight>
138.209

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
2,6-Dimethyl-2,5-heptadiene-4-one

>  <TestSubstance_CASRN>
504-20-1

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2,6-dimethylhepta-2,5-dien-4-one

>  <STRUCTURE_SMILES>
O=C(C=C(C)C)C=C(C)C

>  <STRUCTURE_Parent_SMILES>
O=C(C=C(C)C)C=C(C)C

>  <STRUCTURE_InChI>
InChI=1/C9H14O/c1-7(2)5-9(10)6-8(3)4/h5-6H,1-4H3

>  <STRUCTURE_InChIKey>
MTZWHHIREPJPTG-UHFFFAOYAY

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated ketones

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Potentially reactive alpha,beta-unsaturated ketone but concern mitigated by blocking by methyl groups.

>  <ActivityConcernLevel_RationaleSource>
author communication

$$$$

 11 10  0  0  0  0  0  0  0  0  1 V2000
    5.7582   -0.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6092   -1.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2761   -2.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6034   -2.3046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6092   -3.4536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9422    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4536   -1.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3046   -1.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1490   -1.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1490   -3.1432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
>  <DSSTox_RID>
21585

>  <DSSTox_CID>
1585

>  <DSSTox_Generic_SID>
21585

>  <DSSTox_FileID>
104_DBPCAN_v4b

>  <STRUCTURE_Formula>
C7H12O4

>  <STRUCTURE_MolecularWeight>
160.1694

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
2,2-Dimethylpentanedioic acid

>  <TestSubstance_CASRN>
681-57-2

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2,2-dimethylpentanedioic acid

>  <STRUCTURE_SMILES>
CC(C(O)=O)(C)CCC(O)=O

>  <STRUCTURE_Parent_SMILES>
CC(C(O)=O)(C)CCC(O)=O

>  <STRUCTURE_InChI>
InChI=1/C7H12O4/c1-7(2,6(10)11)4-3-5(8)9/h3-4H2,1-2H3,(H,8,9)(H,10,11)/f/h8,10H

>  <STRUCTURE_InChIKey>
BTUDGPVTCYNYLK-PSPNOWEWCS

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated acids

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Dicarboxylic acids not generally associated with carcinogenicity.  

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Note_DBPCAN>
2,2-Dimethylglutaric acid

$$$$

 14 13  0  0  0  0  0  0  0  0  1 V2000
    0.0000   -1.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1519   -1.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3038   -1.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4556   -1.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6075   -1.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7594   -1.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9113   -1.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0631   -1.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2150   -1.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3669   -1.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5188   -1.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1519    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7594    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3669    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
>  <DSSTox_RID>
21586

>  <DSSTox_CID>
1586

>  <DSSTox_Generic_SID>
21586

>  <DSSTox_FileID>
105_DBPCAN_v4b

>  <STRUCTURE_Formula>
C13H22O

>  <STRUCTURE_MolecularWeight>
194.3162

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
6,10-Dimethyl-5,9-undecadiene-2-one

>  <TestSubstance_CASRN>
3796-70-1

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(5E)-6,10-dimethylundeca-5,9-dien-2-one

>  <STRUCTURE_SMILES>
O=C(CC/C=C(C)/CC/C=C(C)/C)C

>  <STRUCTURE_Parent_SMILES>
O=C(CC/C=C(C)/CC/C=C(C)/C)C

>  <STRUCTURE_InChI>
InChI=1/C13H22O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h7,9H,5-6,8,10H2,1-4H3/b12-9+

>  <STRUCTURE_InChIKey>
HNZUNIKWNYHEJJ-FMIVXFBMBN

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated ketones

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Non-halogenated; monoketone functional group not generally associated with carcinogenicity.  Also, steric hindrance at double bond.  

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Note_DBPCAN>
Geranylacetone

$$$$

  8  7  0  0  0  0  0  0  0  0  1 V2000
    1.9946   -4.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3313   -3.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9946   -2.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3313   -1.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9946    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3259   -2.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.4549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
M  END
>  <DSSTox_RID>
21587

>  <DSSTox_CID>
1587

>  <DSSTox_Generic_SID>
21587

>  <DSSTox_FileID>
106_DBPCAN_v4b

>  <STRUCTURE_Formula>
C4H4O4

>  <STRUCTURE_MolecularWeight>
116.0732

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Dioxobutanoic acid

>  <TestSubstance_CASRN>
4374-46-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2,3-dioxobutanoic acid

>  <STRUCTURE_SMILES>
CC(C(C(O)=O)=O)=O

>  <STRUCTURE_Parent_SMILES>
CC(C(C(O)=O)=O)=O

>  <STRUCTURE_InChI>
InChI=1/C4H4O4/c1-2(5)3(6)4(7)8/h1H3,(H,7,8)/f/h7H

>  <STRUCTURE_InChIKey>
WYIVDYGTKGEJLC-QDQILVOLCE

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated acids

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Hydrophilic thus rapidly excreted.  Carboxylic acids not generally associated with carcinogenicity.  

>  <ActivityConcernLevel_RationaleSource>
author communication

$$$$

  7  6  0  0  0  0  0  0  0  0  1 V2000
    1.3306    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941   -1.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3306   -2.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941   -3.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3247   -3.4560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3247   -1.1508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  2  0  0  0  0
M  END
>  <DSSTox_RID>
21588

>  <DSSTox_CID>
1588

>  <DSSTox_Generic_SID>
21588

>  <DSSTox_FileID>
107_DBPCAN_v4b

>  <STRUCTURE_Formula>
C3H2O4

>  <STRUCTURE_MolecularWeight>
102.0464

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
1,2-Dioxopropanoic acid

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2,3-dioxopropanoic acid

>  <STRUCTURE_SMILES>
OC(C(C=O)=O)=O

>  <STRUCTURE_Parent_SMILES>
OC(C(C=O)=O)=O

>  <STRUCTURE_InChI>
InChI=1/C3H2O4/c4-1-2(5)3(6)7/h1H,(H,6,7)/f/h6H

>  <STRUCTURE_InChIKey>
JSCNFEFJALUGBY-BRMMOCHJCS

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated acids

>  <ActivityScore_DBPCAN>
10

>  <ActivityOutcome_DBPCAN>
inconclusive

>  <ActivityConcernLevel_Carcinogenicity>
Marginal

>  <ActivityConcernLevel_Rationale>
Hydrophilic thus rapidly excreted, but very reactive so may be of some concern.  

>  <ActivityConcernLevel_RationaleSource>
author communication

$$$$

 13 12  0  0  0  0  0  0  0  0  1 V2000
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    1.1479    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
>  <DSSTox_RID>
21589

>  <DSSTox_CID>
1589

>  <DSSTox_Generic_SID>
21589

>  <DSSTox_FileID>
108_DBPCAN_v4b

>  <STRUCTURE_Formula>
C12H24O

>  <STRUCTURE_MolecularWeight>
184.321

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Dodecanal

>  <TestSubstance_CASRN>
112-54-9

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
lauraldehyde

>  <STRUCTURE_SMILES>
CCCCCCCCCCCC=O

>  <STRUCTURE_Parent_SMILES>
CCCCCCCCCCCC=O

>  <STRUCTURE_InChI>
InChI=1/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h12H,2-11H2,1H3

>  <STRUCTURE_InChIKey>
HFJRKMMYBMWEAD-UHFFFAOYAZ

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated aldehydes

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Medium to high MW saturated aldehydes are of low concern via drinking water due to rapid oxidation to relatively innocuous acids.

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Note_DBPCAN>
Dodecyl aldehyde; Lauraldehyde

$$$$

 14 13  0  0  0  0  0  0  0  0  1 V2000
    0.0000   -1.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1480   -1.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3099   -1.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4579   -1.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6059   -1.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9158   -1.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0639   -1.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2257   -1.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3738   -1.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5218   -1.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6836   -1.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8317   -1.9918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6836    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <DSSTox_RID>
21590

>  <DSSTox_CID>
1590

>  <DSSTox_Generic_SID>
21590

>  <DSSTox_FileID>
109_DBPCAN_v4b

>  <STRUCTURE_Formula>
C12H24O2

>  <STRUCTURE_MolecularWeight>
200.3178

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Dodecanoic acid

>  <TestSubstance_CASRN>
143-07-7

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
lauric acid

>  <STRUCTURE_SMILES>
CCCCCCCCCCCC(O)=O

>  <STRUCTURE_Parent_SMILES>
CCCCCCCCCCCC(O)=O

>  <STRUCTURE_InChI>
InChI=1/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)/f/h13H

>  <STRUCTURE_InChIKey>
POULHZVOKOAJMA-NDKGDYFDCC

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated acids

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Straight chain monocarboxylic acids not generally associated with carcinogenicity.  Many even numbered chain carboxylic acids are natural products/ metabolites/ nutrients; some carboxylic acids are FDA food additives/ FDA GRAS/ FDA synthetic flavorings.

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Note_DBPCAN>
Lauric acid

$$$$

 20 20  0  0  0  0  0  0  0  0  1 V2000
   14.1167    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3402   -1.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7496   -2.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6768   -3.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6768   -4.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5192   -5.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3616   -4.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2182   -5.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0606   -4.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9172   -5.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7596   -4.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6020   -5.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4586   -4.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3010   -5.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1576   -4.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5898   -2.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3334   -2.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3876   -1.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <DSSTox_RID>
21591

>  <DSSTox_CID>
1591

>  <DSSTox_Generic_SID>
21591

>  <DSSTox_FileID>
110_DBPCAN_v4b

>  <STRUCTURE_Formula>
C18H32O2

>  <STRUCTURE_MolecularWeight>
280.4496

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
4-Dodecyl-5-ethyl-2(5H)-furanone

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
4-dodecyl-5-ethylfuran-2(5H)-one

>  <STRUCTURE_SMILES>
O=C1C=C(CCCCCCCCCCCC)C(CC)O1

>  <STRUCTURE_Parent_SMILES>
O=C1C=C(CCCCCCCCCCCC)C(CC)O1

>  <STRUCTURE_InChI>
InChI=1/C18H32O2/c1-3-5-6-7-8-9-10-11-12-13-14-16-15-18(19)20-17(16)4-2/h15,17H,3-14H2,1-2H3

>  <STRUCTURE_InChIKey>
BLPRLFHGKBFYQF-UHFFFAOYAB

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Other nonhalogenated organics

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Bulky substituents.  

>  <ActivityConcernLevel_RationaleSource>
author communication

$$$$

  5  4  0  0  0  0  0  0  0  0  1 V2000
    0.0000   -0.6638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1525    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3050   -0.6638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6099   -0.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
>  <DSSTox_RID>
21592

>  <DSSTox_CID>
1592

>  <DSSTox_Generic_SID>
21592

>  <DSSTox_FileID>
111_DBPCAN_v4b

>  <STRUCTURE_Formula>
C3H8O2

>  <STRUCTURE_MolecularWeight>
76.095

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
1-Ethoxy-1-hydroxymethane

>  <TestSubstance_CASRN>
10171-38-7

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
ethoxymethanol

>  <STRUCTURE_SMILES>
OCOCC

>  <STRUCTURE_Parent_SMILES>
OCOCC

>  <STRUCTURE_InChI>
InChI=1/C3H8O2/c1-2-5-3-4/h4H,2-3H2,1H3

>  <STRUCTURE_InChIKey>
RRLWYLINGKISHN-UHFFFAOYAY

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Other nonhalogenated organics

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Functional groups not generally associated with carcinogenicity.  

>  <ActivityConcernLevel_RationaleSource>
author communication

$$$$

 11 10  0  0  0  0  0  0  0  0  1 V2000
    3.3239   -3.4568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9887   -2.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3239   -1.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9887    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9943   -1.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3296   -2.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9943   -3.4568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
>  <DSSTox_RID>
21593

>  <DSSTox_CID>
1593

>  <DSSTox_Generic_SID>
21593

>  <DSSTox_FileID>
112_DBPCAN_v4b

>  <STRUCTURE_Formula>
C7H10O4

>  <STRUCTURE_MolecularWeight>
158.1536

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
2-Ethyl-3-methylmaleic acid

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(2Z)-2-ethyl-3-methylbut-2-enedioic acid

>  <STRUCTURE_SMILES>
O=C(O)C(C)=C(CC)C(O)=O

>  <STRUCTURE_Parent_SMILES>
O=C(O)C(C)=C(CC)C(O)=O

>  <STRUCTURE_InChI>
InChI=1/C7H10O4/c1-3-5(7(10)11)4(2)6(8)9/h3H2,1-2H3,(H,8,9)(H,10,11)/b5-4-/f/h8,10H

>  <STRUCTURE_InChIKey>
HVZKWAQLXHTHSG-MQUZBKQVDR

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated acids

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Functional groups not generally associated with carcinogenicity.  

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Note_DBPCAN>
2-Ethyl-2-methyl-cis-butenedioic acid

$$$$

  5  4  0  0  0  0  0  0  0  0  1 V2000
    2.3056    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4567   -1.9945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1511   -1.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
M  END
>  <DSSTox_RID>
21594

>  <DSSTox_CID>
1594

>  <DSSTox_Generic_SID>
21594

>  <DSSTox_FileID>
113_DBPCAN_v4b

>  <STRUCTURE_Formula>
C2H2O3

>  <STRUCTURE_MolecularWeight>
74.0355

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Glyoxylic acid

>  <TestSubstance_CASRN>
298-12-4

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
oxoacetic acid

>  <STRUCTURE_SMILES>
O=C(O)C=O

>  <STRUCTURE_Parent_SMILES>
O=C(O)C=O

>  <STRUCTURE_InChI>
InChI=1/C2H2O3/c3-1-2(4)5/h1H,(H,4,5)/f/h4H

>  <STRUCTURE_InChIKey>
HHLFWLYXYJOTON-JLSKMEETCL

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated acids

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Hydrophilic thus rapidly excreted.  Carboxylic acids not generally associated with carcinogenicity.  

>  <ActivityConcernLevel_RationaleSource>
author communication

$$$$

 23 22  0  0  0  0  0  0  0  0  1 V2000
    0.0000   -2.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1512   -1.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3024   -2.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4536   -1.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6048   -2.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7560   -1.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9073   -2.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0585   -1.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097   -2.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3609   -1.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5121   -2.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6633   -1.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8145   -2.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9657   -1.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1169   -2.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2681   -1.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4193   -2.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5705   -1.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7218   -2.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8730   -1.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8730   -0.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7218    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0242    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <DSSTox_RID>
21595

>  <DSSTox_CID>
1595

>  <DSSTox_Generic_SID>
21595

>  <DSSTox_FileID>
114_DBPCAN_v4b

>  <STRUCTURE_Formula>
C21H42O2

>  <STRUCTURE_MolecularWeight>
326.5616

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Heneicosanoic acid

>  <TestSubstance_CASRN>
2363-71-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
henicosanoic acid

>  <STRUCTURE_SMILES>
CCCCCCCCCCCCCCCCCCCCC(O)=O

>  <STRUCTURE_Parent_SMILES>
CCCCCCCCCCCCCCCCCCCCC(O)=O

>  <STRUCTURE_InChI>
InChI=1/C21H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h2-20H2,1H3,(H,22,23)/f/h22H

>  <STRUCTURE_InChIKey>
CKDDRHZIAZRDBW-QWOVJGMICE

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated acids

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Straight chain monocarboxylic acids not generally associated with carcinogenicity.  Many even numbered chain carboxylic acids are natural products/ metabolites/ nutrients; some carboxylic acids are FDA food additives/ FDA GRAS/ FDA synthetic flavorings.

>  <ActivityConcernLevel_RationaleSource>
author communication

$$$$

 19 18  0  0  0  0  0  0  0  0  1 V2000
   16.1417    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2854   -0.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4476    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2854   -1.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1417   -2.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9795   -1.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8357   -2.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6735   -1.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5298   -2.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3676   -1.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2238   -2.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0801   -1.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9179   -2.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7557   -1.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119   -2.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4682   -1.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3060   -2.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1438   -1.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <DSSTox_RID>
21596

>  <DSSTox_CID>
1596

>  <DSSTox_Generic_SID>
21596

>  <DSSTox_FileID>
115_DBPCAN_v4b

>  <STRUCTURE_Formula>
C17H34O2

>  <STRUCTURE_MolecularWeight>
270.4544

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Heptadecanoic acid

>  <TestSubstance_CASRN>
506-12-7

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
heptadecanoic acid

>  <STRUCTURE_SMILES>
O=C(O)CCCCCCCCCCCCCCCC

>  <STRUCTURE_Parent_SMILES>
O=C(O)CCCCCCCCCCCCCCCC

>  <STRUCTURE_InChI>
InChI=1/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19)/f/h18H

>  <STRUCTURE_InChIKey>
KEMQGTRYUADPNZ-GPQMBLKYCS

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated acids

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Straight chain monocarboxylic acids not generally associated with carcinogenicity.  Many even numbered chain carboxylic acids are natural products/ metabolites/ nutrients; some carboxylic acids are FDA food additives/ FDA GRAS/ FDA synthetic flavorings.

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Note_DBPCAN>
Margaric acid

$$$$

  8  7  0  0  0  0  0  0  0  0  1 V2000
    8.0744    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9197   -0.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7651    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6105   -0.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4639    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3093   -0.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1546    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
>  <DSSTox_RID>
21597

>  <DSSTox_CID>
1597

>  <DSSTox_Generic_SID>
21597

>  <DSSTox_FileID>
116_DBPCAN_v4b

>  <STRUCTURE_Formula>
C7H14O

>  <STRUCTURE_MolecularWeight>
114.1855

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Heptanal

>  <TestSubstance_CASRN>
111-71-7

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
heptanal

>  <STRUCTURE_SMILES>
O=CCCCCCC

>  <STRUCTURE_Parent_SMILES>
O=CCCCCCC

>  <STRUCTURE_InChI>
InChI=1/C7H14O/c1-2-3-4-5-6-7-8/h7H,2-6H2,1H3

>  <STRUCTURE_InChIKey>
FXHGMKSSBGDXIY-UHFFFAOYAJ

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated aldehydes

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Saturated aldehydes of low concern via drinking water.

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Note_DBPCAN>
Heptaldehyde

$$$$

 11 10  0  0  0  0  0  0  0  0  1 V2000
    7.9743   -2.3046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6426   -2.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9808   -3.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6490   -3.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9872   -2.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555   -2.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9936   -1.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6619   -1.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9808   -1.1483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <DSSTox_RID>
21598

>  <DSSTox_CID>
1598

>  <DSSTox_Generic_SID>
21598

>  <DSSTox_FileID>
117_DBPCAN_v4b

>  <STRUCTURE_Formula>
C7H12O4

>  <STRUCTURE_MolecularWeight>
160.1694

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Heptanedioic acid

>  <TestSubstance_CASRN>
111-16-0

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
pimelic acid

>  <STRUCTURE_SMILES>
OC(CCCCCC(O)=O)=O

>  <STRUCTURE_Parent_SMILES>
OC(CCCCCC(O)=O)=O

>  <STRUCTURE_InChI>
InChI=1/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)/f/h8,10H

>  <STRUCTURE_InChIKey>
WLJVNTCWHIRURA-PSPNOWEWCY

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated acids

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Hydrophilic thus rapidly excreted.  Dicarboxylic acids not generally associated with carcinogenicity.  

>  <ActivityConcernLevel_RationaleSource>
author communication

$$$$

  8  7  0  0  0  0  0  0  0  0  1 V2000
    8.0709   -0.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9167   -1.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7626   -0.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6085   -1.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4624   -0.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3083   -1.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1541   -0.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  3  0  0  0  0
M  END
>  <DSSTox_RID>
21599

>  <DSSTox_CID>
1599

>  <DSSTox_Generic_SID>
21599

>  <DSSTox_FileID>
118_DBPCAN_v4b

>  <STRUCTURE_Formula>
C7H13N

>  <STRUCTURE_MolecularWeight>
111.1864

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Heptanenitrile

>  <TestSubstance_CASRN>
629-08-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
heptanenitrile

>  <STRUCTURE_SMILES>
CCCCCCC#N

>  <STRUCTURE_Parent_SMILES>
CCCCCCC#N

>  <STRUCTURE_InChI>
InChI=1/C7H13N/c1-2-3-4-5-6-7-8/h2-6H2,1H3

>  <STRUCTURE_InChIKey>
SDAXRHHPNYTELL-UHFFFAOYAT

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Other nonhalogenated organics

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Functional groups not generally associated with carcinogenicity.  

>  <ActivityConcernLevel_RationaleSource>
author communication

$$$$

  9  8  0  0  0  0  0  0  0  0  1 V2000
    1.9962   -2.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3308   -1.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9962    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3271    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9852   -1.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3160   -1.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9814   -2.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3122   -2.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <DSSTox_RID>
21600

>  <DSSTox_CID>
1600

>  <DSSTox_Generic_SID>
21600

>  <DSSTox_FileID>
119_DBPCAN_v4b

>  <STRUCTURE_Formula>
C7H14O2

>  <STRUCTURE_MolecularWeight>
130.1849

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Heptanoic acid

>  <TestSubstance_CASRN>
111-14-8

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
heptanoic acid

>  <STRUCTURE_SMILES>
O=C(O)CCCCCC

>  <STRUCTURE_Parent_SMILES>
O=C(O)CCCCCC

>  <STRUCTURE_InChI>
InChI=1/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)/f/h8H

>  <STRUCTURE_InChIKey>
MNWFXJYAOYHMED-FZOZFQFYCU

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated acids

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Straight chain monocarboxylic acids not generally associated with carcinogenicity.  Many even numbered chain carboxylic acids are natural products/ metabolites/ nutrients; some carboxylic acids are FDA food additives/ FDA GRAS/ FDA synthetic flavorings.

>  <ActivityConcernLevel_RationaleSource>
author communication

$$$$

 10  9  0  0  0  0  0  0  0  0  1 V2000
    0.0000   -2.3045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3320   -2.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9957   -1.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1480   -1.8160    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8435   -0.4886    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6594    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9957   -3.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1480   -2.7931    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6594   -4.6091    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8435   -4.1205    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <DSSTox_RID>
21601

>  <DSSTox_CID>
1601

>  <DSSTox_Generic_SID>
21601

>  <DSSTox_FileID>
120_DBPCAN_v4b

>  <STRUCTURE_Formula>
C3Cl6O

>  <STRUCTURE_MolecularWeight>
264.7495

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Hexachloropropanone

>  <TestSubstance_CASRN>
116-16-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1,1,1,3,3,3-hexachloroacetone

>  <STRUCTURE_SMILES>
O=C(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl

>  <STRUCTURE_Parent_SMILES>
O=C(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl

>  <STRUCTURE_InChI>
InChI=1/C3Cl6O/c4-2(5,6)1(10)3(7,8)9

>  <STRUCTURE_InChIKey>
DOJXGHGHTWFZHK-UHFFFAOYAW

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Haloketones

>  <ActivityScore_DBPCAN>
30

>  <ActivityOutcome_DBPCAN>
active

>  <ActivityConcernLevel_Carcinogenicity>
Low-Moderate

>  <ActivityConcernLevel_Rationale>
Marginally active chlorines.  Ames test is negative or inconsistent and solvent dependent (48,89).  The extensive chlorine substitution makes the compound unstable even at near neutral pH (89).  Concern level at low end of LM.

>  <ActivityConcernLevel_RationaleSource>
EHP Table 9

$$$$

 18 17  0  0  0  0  0  0  0  0  1 V2000
   15.0190    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1623   -0.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3229    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1623   -2.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0190   -2.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8583   -2.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6977   -2.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5544   -2.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3937   -2.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2331   -2.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0898   -2.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9292   -2.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7685   -2.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6252   -2.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4646   -2.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3039   -2.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1606   -2.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <DSSTox_RID>
21602

>  <DSSTox_CID>
1602

>  <DSSTox_Generic_SID>
21602

>  <DSSTox_FileID>
121_DBPCAN_v4b

>  <STRUCTURE_Formula>
C16H32O2

>  <STRUCTURE_MolecularWeight>
256.4241

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Hexadecanoic acid

>  <TestSubstance_CASRN>
57-10-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
palmitic acid

>  <STRUCTURE_SMILES>
OC(=O)CCCCCCCCCCCCCCC

>  <STRUCTURE_Parent_SMILES>
OC(=O)CCCCCCCCCCCCCCC

>  <STRUCTURE_InChI>
InChI=1/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)/f/h17H

>  <STRUCTURE_InChIKey>
IPCSVZSSVZVIGE-HCKMINDGCQ

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated acids

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Straight chain monocarboxylic acids not generally associated with carcinogenicity.  Many even numbered chain carboxylic acids are natural products/ metabolites/ nutrients; some carboxylic acids are FDA food additives/ FDA GRAS/ FDA synthetic flavorings.

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Note_DBPCAN>
Palmitic acid

$$$$

 18 17  0  0  0  0  0  0  0  0  1 V2000
   15.0190    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1623   -0.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3229    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1623   -2.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0190   -2.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8583   -2.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6977   -2.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5544   -2.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3937   -2.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2331   -2.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0898   -2.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9292   -2.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7685   -2.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6252   -2.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4646   -2.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3039   -2.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1606   -2.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <DSSTox_RID>
21603

>  <DSSTox_CID>
1603

>  <DSSTox_Generic_SID>
21603

>  <DSSTox_FileID>
122_DBPCAN_v4b

>  <STRUCTURE_Formula>
C16H30O2

>  <STRUCTURE_MolecularWeight>
254.4028

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
9-Hexadecenoic acid

>  <TestSubstance_CASRN>
10030-73-6

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(9E)-hexadec-9-enoic acid

>  <STRUCTURE_SMILES>
OC(=O)CCCCCCC\C=C\CCCCCC

>  <STRUCTURE_Parent_SMILES>
OC(=O)CCCCCCC\C=C\CCCCCC

>  <STRUCTURE_InChI>
InChI=1/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7+/f/h17H

>  <STRUCTURE_InChIKey>
SECPZKHBENQXJG-AORREOQQDZ

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated acids

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Straight chain monocarboxylic acids not generally associated with carcinogenicity.  Many even numbered chain carboxylic acids are natural products/ metabolites/ nutrients; some carboxylic acids are FDA food additives/ FDA GRAS/ FDA synthetic flavorings.

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Note_DBPCAN>
cis Palmitoleic acid

$$$$

  7  6  0  0  0  0  0  0  0  0  1 V2000
    0.0000   -0.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1548    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027   -0.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6122   -0.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7601    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9149   -0.6638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
>  <DSSTox_RID>
21604

>  <DSSTox_CID>
1604

>  <DSSTox_Generic_SID>
21604

>  <DSSTox_FileID>
123_DBPCAN_v4b

>  <STRUCTURE_Formula>
C6H12O

>  <STRUCTURE_MolecularWeight>
100.1602

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Hexanal

>  <TestSubstance_CASRN>
66-25-1

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
hexanal

>  <STRUCTURE_SMILES>
CCCCCC=O

>  <STRUCTURE_Parent_SMILES>
CCCCCC=O

>  <STRUCTURE_InChI>
InChI=1/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3

>  <STRUCTURE_InChIKey>
JARKCYVAAOWBJS-UHFFFAOYAA

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated aldehydes

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Saturated aldehydes of low concern via drinking water.

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Note_DBPCAN>
Hexaldehyde; Caproaldehyde

$$$$

 10  9  0  0  0  0  0  0  0  0  1 V2000
    0.0000   -1.3318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1542   -1.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3084   -1.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4626   -1.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6087   -1.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7629   -1.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9171   -1.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0713   -1.9936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9171    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1542   -3.3254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <DSSTox_RID>
21605

>  <DSSTox_CID>
1605

>  <DSSTox_Generic_SID>
21605

>  <DSSTox_FileID>
124_DBPCAN_v4b

>  <STRUCTURE_Formula>
C6H10O4

>  <STRUCTURE_MolecularWeight>
146.1412

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Hexanedioic acid

>  <TestSubstance_CASRN>
124-04-9

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
adipic acid

>  <STRUCTURE_SMILES>
OC(CCCCC(O)=O)=O

>  <STRUCTURE_Parent_SMILES>
OC(CCCCC(O)=O)=O

>  <STRUCTURE_InChI>
InChI=1/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)/f/h7,9H

>  <STRUCTURE_InChIKey>
WNLRTRBMVRJNCN-AUDIXQRPCS

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated acids

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Hydrophilic thus rapidly excreted.  Dicarboxylic acids not generally associated with carcinogenicity.  

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Note_DBPCAN>
Adipic acid

$$$$

 26 25  0  0  0  0  0  0  0  0  1 V2000
   10.2758   -1.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4322   -1.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5623   -1.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7186   -1.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8487   -1.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0051   -1.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2758    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1458   -1.9973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0051   -3.3114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1351   -1.3140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9894   -1.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8593   -1.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7292   -1.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5729   -1.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4428   -1.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2864   -1.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1564   -1.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2652   -1.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4216   -1.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5517   -1.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7080   -1.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8381   -1.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9945   -1.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1245   -1.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2809   -1.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6 10  1  0  0  0  0
  6  9  2  0  0  0  0
  8 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <DSSTox_RID>
21606

>  <DSSTox_CID>
1606

>  <DSSTox_Generic_SID>
21606

>  <DSSTox_FileID>
125_DBPCAN_v4b

>  <STRUCTURE_Formula>
C22H42O4

>  <STRUCTURE_MolecularWeight>
370.5665

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Hexanedioic acid, dioctyl ester

>  <TestSubstance_CASRN>
123-79-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
dioctyl adipate

>  <STRUCTURE_SMILES>
CCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC

>  <STRUCTURE_Parent_SMILES>
CCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC

>  <STRUCTURE_InChI>
InChI=1/C22H42O4/c1-3-5-7-9-11-15-19-25-21(23)17-13-14-18-22(24)26-20-16-12-10-8-6-4-2/h3-20H2,1-2H3

>  <STRUCTURE_InChIKey>
NEHDRDVHPTWWFG-UHFFFAOYAJ

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Other nonhalogenated organics

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Functional groups not generally associated with carcinogenicity.  

>  <ActivityConcernLevel_RationaleSource>
author communication

$$$$

  8  7  0  0  0  0  0  0  0  0  1 V2000
    0.0000   -1.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1542   -1.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3015   -1.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4558   -1.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6100   -1.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7573   -1.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9115   -1.9974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7573    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
>  <DSSTox_RID>
21607

>  <DSSTox_CID>
1607

>  <DSSTox_Generic_SID>
21607

>  <DSSTox_FileID>
126_DBPCAN_v4b

>  <STRUCTURE_Formula>
C6H12O2

>  <STRUCTURE_MolecularWeight>
116.1583

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Hexanoic acid

>  <TestSubstance_CASRN>
142-62-1

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
hexanoic acid

>  <STRUCTURE_SMILES>
CCCCCC(O)=O

>  <STRUCTURE_Parent_SMILES>
CCCCCC(O)=O

>  <STRUCTURE_InChI>
InChI=1/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)/f/h7H

>  <STRUCTURE_InChIKey>
FUZZWVXGSFPDMH-QDQILVOLCQ

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated acids

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Hydrophilic thus rapidly excreted.  Straight chain monocarboxylic acids not generally associated with carcinogenicity.

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Note_DBPCAN>
Caproic acid

$$$$

  7  6  0  0  0  0  0  0  0  0  1 V2000
    0.0000   -1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1518   -1.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3037   -1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4555   -1.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6073   -1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6073    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3037    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <DSSTox_RID>
21608

>  <DSSTox_CID>
1608

>  <DSSTox_Generic_SID>
21608

>  <DSSTox_FileID>
127_DBPCAN_v4b

>  <STRUCTURE_Formula>
C6H12O

>  <STRUCTURE_MolecularWeight>
100.1602

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
3-Hexanone

>  <TestSubstance_CASRN>
589-38-8

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
hexan-3-one

>  <STRUCTURE_SMILES>
CCC(CCC)=O

>  <STRUCTURE_Parent_SMILES>
CCC(CCC)=O

>  <STRUCTURE_InChI>
InChI=1/C6H12O/c1-3-5-6(7)4-2/h3-5H2,1-2H3

>  <STRUCTURE_InChIKey>
PFCHFHIRKBAQGU-UHFFFAOYAM

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated ketones

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Non-halogenated; monoketone functional group not generally associated with carcinogenicity.

>  <ActivityConcernLevel_RationaleSource>
author communication

$$$$

  7  6  0  0  0  0  0  0  0  0  1 V2000
    0.0000   -0.6638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1548    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027   -0.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6122   -0.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7601    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9149   -0.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <DSSTox_RID>
21609

>  <DSSTox_CID>
1609

>  <DSSTox_Generic_SID>
21609

>  <DSSTox_FileID>
128_DBPCAN_v4b

>  <STRUCTURE_Formula>
C6H10O

>  <STRUCTURE_MolecularWeight>
98.1444

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
representative isomer in mixture

>  <TestSubstance_ChemicalName>
2-Hexenal

>  <TestSubstance_CASRN>
505-57-7

>  <TestSubstance_Description>
mixture or formulation

>  <ChemicalNote>
mixture of Z[16635-54-4],E [6728-26-3] isomers, structure shown E; stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(2E)-hex-2-enal

>  <STRUCTURE_SMILES>
O=CC=CCCC

>  <STRUCTURE_Parent_SMILES>
O=CC=CCCC

>  <STRUCTURE_InChI>
InChI=1/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3/b5-4+

>  <STRUCTURE_InChIKey>
MBDOYVRWFFCFHM-SNAWJCMRBX

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated aldehydes

>  <ActivityScore_DBPCAN>
30

>  <ActivityOutcome_DBPCAN>
active

>  <ActivityConcernLevel_Carcinogenicity>
Low-Moderate

>  <ActivityConcernLevel_Rationale>
This alpha,beta-unsaturated aldehyde may be of concern due to structural analogy to crotonaldehyde which is a rodent carcinogen by the oral route.  Positive V79 assay. 

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Analog_ChemicalName>
crotonaldehyde

>  <Analog_CASRN>
4170-30-3

>  <Analog_SMILES>
CC=CC=O

$$$$

 10 10  0  0  0  0  0  0  0  0  1 V2000
    0.0000   -3.4536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6656   -2.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9968   -2.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6577   -1.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9889   -1.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6545    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6545   -2.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9889   -3.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6577   -3.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
>  <DSSTox_RID>
21610

>  <DSSTox_CID>
1610

>  <DSSTox_Generic_SID>
21610

>  <DSSTox_FileID>
129_DBPCAN_v4b

>  <STRUCTURE_Formula>
C7H6O3

>  <STRUCTURE_MolecularWeight>
138.1226

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
3-Hydroxybenzoic acid

>  <TestSubstance_CASRN>
99-06-9

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
3-hydroxybenzoic acid

>  <STRUCTURE_SMILES>
O=C(C1=CC(O)=CC=C1)O

>  <STRUCTURE_Parent_SMILES>
O=C(C1=CC(O)=CC=C1)O

>  <STRUCTURE_InChI>
InChI=1/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)/f/h9H

>  <STRUCTURE_InChIKey>
IJFXRHURBJZNAO-BGGKNDAXCR

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated acids

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Hydrophilic thus rapidly excreted.  Functional groups not generally associated with carcinogenicity.  

>  <ActivityConcernLevel_RationaleSource>
author communication

$$$$

 13 13  0  0  0  0  0  0  0  0  1 V2000
    3.9871   -2.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6629   -2.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9972   -1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6657   -1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6629   -0.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9871   -0.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6528   -1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9843   -1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9843    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3157   -1.3315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9843   -2.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <DSSTox_RID>
21611

>  <DSSTox_CID>
1611

>  <DSSTox_Generic_SID>
21611

>  <DSSTox_FileID>
130_DBPCAN_v4b

>  <STRUCTURE_Formula>
C11H14O2

>  <STRUCTURE_MolecularWeight>
178.2304

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
1-[4-(1-Hydroxy-1-methylethyl)phenyl]-ethanone

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1-[4-(1-hydroxy-1-methylethyl)phenyl]ethanone

>  <STRUCTURE_SMILES>
C1=CC(C(C)=O)=CC=C1(C(C)(O)C)

>  <STRUCTURE_Parent_SMILES>
C1=CC(C(C)=O)=CC=C1(C(C)(O)C)

>  <STRUCTURE_InChI>
InChI=1/C11H14O2/c1-8(12)9-4-6-10(7-5-9)11(2,3)13/h4-7,13H,1-3H3

>  <STRUCTURE_InChIKey>
KWWWFTBWCKTBQI-UHFFFAOYAG

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated ketones

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Non-halogenated; monoketone functional group not generally associated with carcinogenicity.

>  <ActivityConcernLevel_RationaleSource>
author communication

$$$$

  8  7  0  0  0  0  0  0  0  0  1 V2000
    4.6103   -1.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7628   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7628    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4577   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4577    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3051   -1.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1526   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <DSSTox_RID>
21612

>  <DSSTox_CID>
1612

>  <DSSTox_Generic_SID>
21612

>  <DSSTox_FileID>
131_DBPCAN_v4b

>  <STRUCTURE_Formula>
C7H14O

>  <STRUCTURE_MolecularWeight>
114.187

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
representative isomer in mixture

>  <TestSubstance_ChemicalName>
1-Hydroxy-3-methyl-2-hexene

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
mixture or formulation

>  <ChemicalNote>
mixture of Z,E isomers; structure shown E; stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(2E)-3-methylhex-2-en-1-ol

>  <STRUCTURE_SMILES>
CCC/C(C)=C/CO

>  <STRUCTURE_Parent_SMILES>
CCC/C(C)=C/CO

>  <STRUCTURE_InChI>
InChI=1/C7H14O/c1-3-4-7(2)5-6-8/h5,8H,3-4,6H2,1-2H3/b7-5+

>  <STRUCTURE_InChIKey>
CKWCTBJSFBLMOH-FNORWQNLBM

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Other nonhalogenated organics

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Low concern due to hindered double bond.  

>  <ActivityConcernLevel_RationaleSource>
author communication

$$$$

 11 11  0  0  0  0  0  0  0  0  1 V2000
    1.4946   -0.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8137   -0.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3572   -1.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1384   -2.8929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5064   -1.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8441    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6613   -0.4869    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1745   -2.3042    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3664   -2.7061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2172   -2.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.5816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
>  <DSSTox_RID>
21613

>  <DSSTox_CID>
1613

>  <DSSTox_Generic_SID>
21613

>  <DSSTox_FileID>
132_DBPCAN_v4b

>  <STRUCTURE_Formula>
C5H3Cl3O3

>  <STRUCTURE_MolecularWeight>
217.4359

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
5-Hydroxy-5-trichloromethyl-2-furanone

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
5-hydroxy-5-(trichloromethyl)furan-2(5H)-one

>  <STRUCTURE_SMILES>
C1=CC(O)(C(Cl)(Cl)Cl)OC1(=O)

>  <STRUCTURE_Parent_SMILES>
C1=CC(O)(C(Cl)(Cl)Cl)OC1(=O)

>  <STRUCTURE_InChI>
InChI=1/C5H3Cl3O3/c6-5(7,8)4(10)2-1-3(9)11-4/h1-2,10H

>  <STRUCTURE_InChIKey>
VLURPSDJKURISB-UHFFFAOYAN

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Halofuranones and related compounds

>  <ActivityScore_DBPCAN>
30

>  <ActivityOutcome_DBPCAN>
active

>  <ActivityConcernLevel_Carcinogenicity>
Low-Moderate

>  <ActivityConcernLevel_Rationale>
alpha,beta-Unsaturated lactone that may undergo conjugate Michael addition with nucleophiles.  Structural analogy to carcinogenic beta-angelicalactone (65).

>  <ActivityConcernLevel_RationaleSource>
EHP Table 5

>  <Analog_ChemicalName>
beta-angelicalactone

>  <Analog_CASRN>
106-02-5

>  <Analog_SMILES>
C1CCCCCCCCCCCCOC(=O)C1

$$$$

  2  1  0  0  0  0  0  0  0  0  1 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
M  END
>  <DSSTox_RID>
21614

>  <DSSTox_CID>
1614

>  <DSSTox_Generic_SID>
21614

>  <DSSTox_FileID>
133_DBPCAN_v4b

>  <STRUCTURE_Formula>
HBrO

>  <STRUCTURE_MolecularWeight>
96.9113

>  <STRUCTURE_ChemicalType>
inorganic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Hypobromite

>  <TestSubstance_CASRN>
14380-62-2

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
hypobromous acid

>  <STRUCTURE_SMILES>
OBr

>  <STRUCTURE_Parent_SMILES>
OBr

>  <STRUCTURE_InChI>
InChI=1/BrHO/c1-2/h2H

>  <STRUCTURE_InChIKey>
CUILPNURFADTPE-UHFFFAOYAL

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Inorganics

>  <ActivityScore_DBPCAN>
30

>  <ActivityOutcome_DBPCAN>
active

>  <ActivityConcernLevel_Carcinogenicity>
Low-Moderate

>  <ActivityConcernLevel_Rationale>
This compound is an oxidizing agent.  Possible oxidation to bromate.

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Analog_ChemicalName>
bromate

>  <Analog_CASRN>
15541-45-4

>  <Analog_SMILES>
O=Br(=O)[O-]

$$$$

  5  4  0  0  0  0  0  0  0  0  1 V2000
    2.6600   -1.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300   -1.3300    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3300    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3300    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300   -2.6600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
M  END
>  <DSSTox_RID>
21615

>  <DSSTox_CID>
1615

>  <DSSTox_Generic_SID>
21615

>  <DSSTox_FileID>
134_DBPCAN_v4b

>  <STRUCTURE_Formula>
CH3ClO2S

>  <STRUCTURE_MolecularWeight>
114.5513

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Methane sulfonyl chloride

>  <TestSubstance_CASRN>
124-63-0

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
methanesulfonyl chloride

>  <STRUCTURE_SMILES>
CS(Cl)(=O)=O

>  <STRUCTURE_Parent_SMILES>
CS(Cl)(=O)=O

>  <STRUCTURE_InChI>
InChI=1/CH3ClO2S/c1-5(2,3)4/h1H3

>  <STRUCTURE_InChIKey>
QARBMVPHQWIHKH-UHFFFAOYAM

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Other halogenated organics

>  <ActivityScore_DBPCAN>
10

>  <ActivityOutcome_DBPCAN>
inconclusive

>  <ActivityConcernLevel_Carcinogenicity>
Marginal

>  <ActivityConcernLevel_Rationale>
Very reactive but will hydrolyze quickly in water.  Positive chromosome aberration study.

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Note_DBPCAN>
Mesyl chloride

$$$$

 14 13  0  0  0  0  0  0  0  0  1 V2000
    1.1511   -3.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1511   -2.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3022   -1.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4533   -2.0029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6044   -1.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6044    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7556   -2.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9067   -1.3353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0578   -2.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0578   -3.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2089   -1.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3600   -2.0029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5111   -1.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <DSSTox_RID>
21616

>  <DSSTox_CID>
1616

>  <DSSTox_Generic_SID>
21616

>  <DSSTox_FileID>
135_DBPCAN_v4b

>  <STRUCTURE_Formula>
C10H22O4

>  <STRUCTURE_MolecularWeight>
206.2793

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
1-[2-(2-Methoxy-1-methylethoxy)-1-methylethoxy]-2-propanol

>  <TestSubstance_CASRN>
20324-33-8

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1-[2-(2-methoxy-1-methylethoxy)-1-methylethoxy]propan-2-ol

>  <STRUCTURE_SMILES>
CC(O)COC(C)COC(C)COC

>  <STRUCTURE_Parent_SMILES>
CC(O)COC(C)COC(C)COC

>  <STRUCTURE_InChI>
InChI=1/C10H22O4/c1-8(11)5-13-10(3)7-14-9(2)6-12-4/h8-11H,5-7H2,1-4H3

>  <STRUCTURE_InChIKey>
HPFDGTFXAVIVTH-UHFFFAOYAE

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Other nonhalogenated organics

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Functional groups not generally associated with carcinogenicity.  

>  <ActivityConcernLevel_RationaleSource>
author communication

$$$$

 10 10  0  0  0  0  0  0  0  0  1 V2000
    0.0000   -3.4536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6656   -2.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9968   -2.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6577   -1.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9889   -1.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6545    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6545   -2.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9889   -3.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6577   -3.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
>  <DSSTox_RID>
21617

>  <DSSTox_CID>
1617

>  <DSSTox_Generic_SID>
21617

>  <DSSTox_FileID>
136_DBPCAN_v4b

>  <STRUCTURE_Formula>
C8H8O2

>  <STRUCTURE_MolecularWeight>
136.1479

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
3-Methylbenzoic acid

>  <TestSubstance_CASRN>
99-04-7

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
3-methylbenzoic acid

>  <STRUCTURE_SMILES>
O=C(C1=CC(C)=CC=C1)O

>  <STRUCTURE_Parent_SMILES>
O=C(C1=CC(C)=CC=C1)O

>  <STRUCTURE_InChI>
InChI=1/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)/f/h9H

>  <STRUCTURE_InChIKey>
GPSDUZXPYCFOSQ-BGGKNDAXCV

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated acids

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Functional groups not generally associated with carcinogenicity.

>  <ActivityConcernLevel_RationaleSource>
author communication

$$$$

 10 10  0  0  0  0  0  0  0  0  1 V2000
    5.9822   -1.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6542   -1.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9901   -2.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6561   -2.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9921   -1.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6640   -1.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6561    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9901    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <DSSTox_RID>
21618

>  <DSSTox_CID>
1618

>  <DSSTox_Generic_SID>
21618

>  <DSSTox_FileID>
137_DBPCAN_v4b

>  <STRUCTURE_Formula>
C8H8O2

>  <STRUCTURE_MolecularWeight>
136.1479

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
4-Methylbenzoic acid

>  <TestSubstance_CASRN>
99-94-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
4-methylbenzoic acid

>  <STRUCTURE_SMILES>
CC1=CC=C(C(O)=O)C=C1

>  <STRUCTURE_Parent_SMILES>
CC1=CC=C(C(O)=O)C=C1

>  <STRUCTURE_InChI>
InChI=1/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)/f/h9H

>  <STRUCTURE_InChIKey>
LPNBBFKOUUSUDB-BGGKNDAXCX

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated acids

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Functional groups not generally associated with carcinogenicity.

>  <ActivityConcernLevel_RationaleSource>
author communication

$$$$

  6  5  0  0  0  0  0  0  0  0  1 V2000
    3.4563    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4563   -1.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084   -1.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3042   -1.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1521   -1.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
M  END
>  <DSSTox_RID>
21619

>  <DSSTox_CID>
1619

>  <DSSTox_Generic_SID>
21619

>  <DSSTox_FileID>
138_DBPCAN_v4b

>  <STRUCTURE_Formula>
C5H10O

>  <STRUCTURE_MolecularWeight>
86.1334

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
3-Methylbutanal

>  <TestSubstance_CASRN>
590-86-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
3-methylbutanal

>  <STRUCTURE_SMILES>
CC(C)CC=O

>  <STRUCTURE_Parent_SMILES>
CC(C)CC=O

>  <STRUCTURE_InChI>
InChI=1/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3

>  <STRUCTURE_InChIKey>
YGHRJJRRZDOVPD-UHFFFAOYAE

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated aldehydes

>  <ActivityScore_DBPCAN>
10

>  <ActivityOutcome_DBPCAN>
inconclusive

>  <ActivityConcernLevel_Carcinogenicity>
Marginal

>  <ActivityConcernLevel_Rationale>
Lower concern due to structural analogy to isobutyraldehyde which is not a rodent carcinogen via inhalation.  Negative SCE.  

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Analog_ChemicalName>
isobutyraldehyde

>  <Analog_CASRN>
78-84-2

>  <Analog_SMILES>
O=CC(C)C

>  <Note_DBPCAN>
Isoamylaldehyde, Isovaleraldehyde

$$$$

  6  5  0  0  0  0  0  0  0  0  1 V2000
    3.4551    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4551   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6068   -1.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3034   -1.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1517   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  3  0  0  0  0
M  END
>  <DSSTox_RID>
21620

>  <DSSTox_CID>
1620

>  <DSSTox_Generic_SID>
21620

>  <DSSTox_FileID>
139_DBPCAN_v4b

>  <STRUCTURE_Formula>
C5H9N

>  <STRUCTURE_MolecularWeight>
83.1328

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
3-Methylbutane nitrile

>  <TestSubstance_CASRN>
625-28-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
3-methylbutanenitrile

>  <STRUCTURE_SMILES>
CC(C)CC#N

>  <STRUCTURE_Parent_SMILES>
CC(C)CC#N

>  <STRUCTURE_InChI>
InChI=1/C5H9N/c1-5(2)3-4-6/h5H,3H2,1-2H3

>  <STRUCTURE_InChIKey>
QHDRKFYEGYYIIK-UHFFFAOYAJ

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Other nonhalogenated organics

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Functional groups not generally associated with carcinogenicity.  

>  <ActivityConcernLevel_RationaleSource>
author communication

$$$$

  7  6  0  0  0  0  0  0  0  0  1 V2000
    0.0000   -2.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3306   -2.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941   -3.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3247   -3.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941   -1.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3306    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3247   -1.1508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
>  <DSSTox_RID>
21621

>  <DSSTox_CID>
1621

>  <DSSTox_Generic_SID>
21621

>  <DSSTox_FileID>
140_DBPCAN_v4b

>  <STRUCTURE_MolecularWeight>
102.1317

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent 

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
2-Methylbutanoic acid

>  <TestSubstance_CASRN>
116-53-0

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-methylbutanoic acid

>  <STRUCTURE_SMILES>
CC(CC)C(O)=O

>  <STRUCTURE_Parent_SMILES>
CC(CC)C(O)=O

>  <STRUCTURE_InChI>
InChI=1/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/f/h6H

>  <STRUCTURE_InChIKey>
WLAMNBDJUVNPJU-BRMMOCHJCC

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated acids

>  <ActivityScore_DBPCAN>
10

>  <ActivityOutcome_DBPCAN>
inconclusive

>  <ActivityConcernLevel_Carcinogenicity>
Marginal

>  <ActivityConcernLevel_Rationale>
Short branched monocarboxylic may be peroxisome proliferator and could be rodent carcinogen but human significance unclear.

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Note_DBPCAN>
source uses incorrect CASRN [32231-50-8] for 2R- stereoisomer

$$$$

  9  9  0  0  0  0  0  0  0  0  1 V2000
    0.0000   -2.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3297   -2.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1116   -1.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3757   -1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3757   -3.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4526   -3.7877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6996    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1116   -3.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6996   -4.6820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
>  <DSSTox_RID>
21622

>  <DSSTox_CID>
1622

>  <DSSTox_Generic_SID>
21622

>  <DSSTox_FileID>
141_DBPCAN_v4b

>  <STRUCTURE_Formula>
C6H6O3

>  <STRUCTURE_MolecularWeight>
126.1116

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
3-Methyl-1,2,4-cyclopentanetrione

>  <TestSubstance_CASRN>
4505-54-8

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
3-methylcyclopentane-1,2,4-trione

>  <STRUCTURE_SMILES>
CC(C(CC1=O)=O)C1=O

>  <STRUCTURE_Parent_SMILES>
CC(C(CC1=O)=O)C1=O

>  <STRUCTURE_InChI>
InChI=1/C6H6O3/c1-3-4(7)2-5(8)6(3)9/h3H,2H2,1H3

>  <STRUCTURE_InChIKey>
FUWXZDKUAHOVLL-UHFFFAOYAF

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated ketones

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
alpha,beta-diketo potentially reactive but cyclic structure limits reactivity.

>  <ActivityConcernLevel_RationaleSource>
author communication

$$$$

 12 11  0  0  0  0  0  0  0  0  1 V2000
    0.0000   -1.3237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1510   -1.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3021   -1.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4531   -1.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6041   -1.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7552   -1.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9062   -1.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0573   -1.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2083   -1.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3593   -1.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5104   -1.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3021    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <DSSTox_RID>
21623

>  <DSSTox_CID>
1623

>  <DSSTox_Generic_SID>
21623

>  <DSSTox_FileID>
142_DBPCAN_v4b

>  <STRUCTURE_Formula>
C11H22O

>  <STRUCTURE_MolecularWeight>
170.2942

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
2-Methyldecanal

>  <TestSubstance_CASRN>
19009-56-4

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-methyldecanal

>  <STRUCTURE_SMILES>
O=CC(CCCCCCCC)C

>  <STRUCTURE_Parent_SMILES>
O=CC(CCCCCCCC)C

>  <STRUCTURE_InChI>
InChI=1/C11H22O/c1-3-4-5-6-7-8-9-11(2)10-12/h10-11H,3-9H2,1-2H3

>  <STRUCTURE_InChIKey>
LBICMZLDYMBIGA-UHFFFAOYAH

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated aldehydes

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Saturated branched aldehyde of low concern via drinking water because readily oxidized to the acid.  Toxicity will be localized.

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Note_DBPCAN>
2-Methyldecyl aldehyde

$$$$

 10  9  0  0  0  0  0  0  0  0  1 V2000
    6.9070   -1.3261    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7535   -1.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7535   -3.3223    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6069   -1.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4535   -1.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3000   -1.3261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1535   -1.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3261    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1535   -3.3223    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6069    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <DSSTox_RID>
21624

>  <DSSTox_CID>
1624

>  <DSSTox_Generic_SID>
21624

>  <DSSTox_FileID>
143_DBPCAN_v4b

>  <STRUCTURE_Formula>
C5H6Cl4O

>  <STRUCTURE_MolecularWeight>
223.9138

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
2-Methyl-3,3-dichloro-2-propenyldichloromethyl ether

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1,1-dichloro-3-(dichloromethoxy)-2-methylprop-1-ene

>  <STRUCTURE_SMILES>
ClC(Cl)=C(COC(Cl)Cl)C

>  <STRUCTURE_Parent_SMILES>
ClC(Cl)=C(COC(Cl)Cl)C

>  <STRUCTURE_InChI>
InChI=1/C5H6Cl4O/c1-3(4(6)7)2-10-5(8)9/h5H,2H2,1H3

>  <STRUCTURE_InChIKey>
KXGACJUBYMXOLH-UHFFFAOYAT

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Haloethers

>  <ActivityScore_DBPCAN>
90

>  <ActivityOutcome_DBPCAN>
active

>  <ActivityConcernLevel_Carcinogenicity>
Marginal(oral) High (inhaled)

>  <ActivityConcernLevel_Rationale>
Although this compound has a reactive alpha-haloether, it is likely to be unstable in water.

>  <ActivityConcernLevel_RationaleSource>
author communication

$$$$

 12 12  0  0  0  0  0  0  0  0  1 V2000
    2.6616    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9924    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6578   -1.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9885   -1.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6539   -2.3023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9924   -2.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6616   -2.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9962   -1.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6654   -1.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <DSSTox_RID>
21625

>  <DSSTox_CID>
1625

>  <DSSTox_Generic_SID>
21625

>  <DSSTox_FileID>
144_DBPCAN_v4b

>  <STRUCTURE_Formula>
C10H14O

>  <STRUCTURE_MolecularWeight>
150.22

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
1-[4-(1-Methylethenyl)phenyl]-ethanone

>  <TestSubstance_CASRN>
5359-04-6

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1-(4-isopropenylphenyl)ethanone

>  <STRUCTURE_SMILES>
C1=CC(C(C)=O)=CC=C1(C(C)=C)

>  <STRUCTURE_Parent_SMILES>
C1=CC(C(C)=O)=CC=C1(C(C)=C)

>  <STRUCTURE_InChI>
InChI=1/C11H12O/c1-8(2)10-4-6-11(7-5-10)9(3)12/h4-7H,1H2,2-3H3

>  <STRUCTURE_InChIKey>
WMVUYUVKNFDYAF-UHFFFAOYAN

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated ketones

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Functional groups not generally associated with carcinogenicity, also sterically hindered.

>  <ActivityConcernLevel_RationaleSource>
author communication

$$$$

 11 11  0  0  0  0  0  0  0  0  1 V2000
    0.0000   -2.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6654   -1.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9961   -1.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6615    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9923    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6576   -1.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9884   -1.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6538    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9923   -2.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6615   -2.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <DSSTox_RID>
21626

>  <DSSTox_CID>
1626

>  <DSSTox_Generic_SID>
21626

>  <DSSTox_FileID>
145_DBPCAN_v4b

>  <STRUCTURE_Formula>
C11H12O

>  <STRUCTURE_MolecularWeight>
160.2152

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
4-(1-Methylethyl)-benzene methanol

>  <TestSubstance_CASRN>
536-60-7

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
(4-isopropylphenyl)methanol

>  <STRUCTURE_SMILES>
CC(C1=CC=C(CO)C=C1)C

>  <STRUCTURE_Parent_SMILES>
CC(C1=CC=C(CO)C=C1)C

>  <STRUCTURE_InChI>
InChI=1/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-6,8,11H,7H2,1-2H3

>  <STRUCTURE_InChIKey>
OIGWAXDAPKFNCQ-UHFFFAOYAM

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated aromatics

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Non-halogenated; monoketone functional group not generally associated with carcinogenicity. Sterically hindered exocyclic double bond not likely to be epoxidized.

>  <ActivityConcernLevel_RationaleSource>
author communication

$$$$

  9  9  0  0  0  0  0  0  0  0  1 V2000
    5.1188   -0.2969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4533   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1225   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3393   -2.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0749   -2.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0749   -0.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3393   -0.3737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1188   -2.6003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <DSSTox_RID>
21627

>  <DSSTox_CID>
1627

>  <DSSTox_Generic_SID>
21627

>  <DSSTox_FileID>
146_DBPCAN_v4b

>  <STRUCTURE_Formula>
C6H6O3

>  <STRUCTURE_MolecularWeight>
126.1116

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
5-Methyl-2-furancarboxylic acid

>  <TestSubstance_CASRN>
1917-15-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
5-methyl-2-furoic acid

>  <STRUCTURE_SMILES>
O=C(C1=CC=C(C)O1)O

>  <STRUCTURE_Parent_SMILES>
O=C(C1=CC=C(C)O1)O

>  <STRUCTURE_InChI>
InChI=1/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)/f/h7H

>  <STRUCTURE_InChIKey>
OVOCLWJUABOAPL-QDQILVOLCX

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated acids

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Hydrophilic, no structural alert.  

>  <ActivityConcernLevel_RationaleSource>
author communication

$$$$

  5  4  0  0  0  0  0  0  0  0  1 V2000
    3.4567   -1.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3056   -1.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1511   -1.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3056    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  2  0  0  0  0
M  END
>  <DSSTox_RID>
21628

>  <DSSTox_CID>
1628

>  <DSSTox_Generic_SID>
21628

>  <DSSTox_FileID>
147_DBPCAN_v4b

>  <STRUCTURE_Formula>
C3H4O2

>  <STRUCTURE_MolecularWeight>
72.0634

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Methyl glyoxal

>  <TestSubstance_CASRN>
78-98-8

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-oxopropanal

>  <STRUCTURE_SMILES>
CC(C=O)=O

>  <STRUCTURE_Parent_SMILES>
CC(C=O)=O

>  <STRUCTURE_InChI>
InChI=1/C3H4O2/c1-3(5)2-4/h2H,1H3

>  <STRUCTURE_InChIKey>
AIJULSRZWUXGPQ-UHFFFAOYAZ

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated aldehydes

>  <ActivityScore_DBPCAN>
30

>  <ActivityOutcome_DBPCAN>
active

>  <ActivityConcernLevel_Carcinogenicity>
Low-Moderate

>  <ActivityConcernLevel_Rationale>
Reactive aldehyde due to alpha-keto group.

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Note_DBPCAN>
Pyruvic aldehyde; National Occurrence Data chemical list provided in Table 1 of Main Citation

$$$$

  9  8  0  0  0  0  0  0  0  0  1 V2000
    0.0000   -1.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3281   -1.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9922   -2.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9922    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3263    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9904   -1.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3186   -1.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9826    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9826   -2.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <DSSTox_RID>
21629

>  <DSSTox_CID>
1629

>  <DSSTox_Generic_SID>
21629

>  <DSSTox_FileID>
148_DBPCAN_v4b

>  <STRUCTURE_Formula>
C8H14O

>  <STRUCTURE_MolecularWeight>
126.1962

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
6-Methyl-5-hepten-2-one

>  <TestSubstance_CASRN>
110-93-0

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
6-methylhept-5-en-2-one

>  <STRUCTURE_SMILES>
O=C(CC/C=C(C)/C)C

>  <STRUCTURE_Parent_SMILES>
O=C(CC/C=C(C)/C)C

>  <STRUCTURE_InChI>
InChI=1/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3

>  <STRUCTURE_InChIKey>
UHEPJGULSIKKTP-UHFFFAOYAX

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated ketones

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Non-halogenated; monoketone functional group not generally associated with carcinogenicity. 

>  <ActivityConcernLevel_RationaleSource>
author communication

$$$$

  9  8  0  0  0  0  0  0  0  0  1 V2000
    0.0000   -1.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1524   -1.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3049   -1.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3049   -3.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4573   -1.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6097   -1.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7622   -1.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4573    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1524    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <DSSTox_RID>
21630

>  <DSSTox_CID>
1630

>  <DSSTox_Generic_SID>
21630

>  <DSSTox_FileID>
149_DBPCAN_v4b

>  <STRUCTURE_Formula>
C7H12O2

>  <STRUCTURE_MolecularWeight>
128.1706

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
3-Methyl-2,4-hexanedione

>  <TestSubstance_CASRN>
4220-52-4

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
tautomers

>  <STRUCTURE_ChemicalName_IUPAC>
3-methylhexane-2,4-dione

>  <STRUCTURE_SMILES>
CC(C(C)C(CC)=O)=O

>  <STRUCTURE_Parent_SMILES>
CC(C(C)C(CC)=O)=O

>  <STRUCTURE_InChI>
InChI=1/C7H12O2/c1-4-7(9)5(2)6(3)8/h5H,4H2,1-3H3

>  <STRUCTURE_InChIKey>
CAVUEALRYKNYRW-UHFFFAOYAI

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated ketones

>  <ActivityScore_DBPCAN>
30

>  <ActivityOutcome_DBPCAN>
active

>  <ActivityConcernLevel_Carcinogenicity>
Low-Moderate

>  <ActivityConcernLevel_Rationale>
Structural analogy to 2,4-pentanedione although carcinogenic mechanism may be blocked by the methyl group.  Positive mutagenicity data.

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Analog_ChemicalName>
2,4-pentanedione

>  <Analog_CASRN>
123-54-6

>  <Analog_SMILES>
CC(=O)CC(=O)C

$$$$

  7  7  0  0  0  0  0  0  0  0  1 V2000
    0.0000   -2.5243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0774   -1.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0774   -0.4140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3417    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1208   -1.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4520   -1.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3417   -2.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
>  <DSSTox_RID>
21631

>  <DSSTox_CID>
1631

>  <DSSTox_Generic_SID>
21631

>  <DSSTox_FileID>
150_DBPCAN_v4b

>  <STRUCTURE_Formula>
C4H6N2O

>  <STRUCTURE_MolecularWeight>
98.1042

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
5-Methyl-3-isoxazolamine

>  <TestSubstance_CASRN>
1072-67-9

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
5-methylisoxazol-3-amine

>  <STRUCTURE_SMILES>
N(C1=NOC(C)=C1)

>  <STRUCTURE_Parent_SMILES>
N(C1=NOC(C)=C1)

>  <STRUCTURE_InChI>
InChI=1/C4H6N2O/c1-3-2-4(5)6-7-3/h2H,1H3,(H2,5,6)/f/h5H2

>  <STRUCTURE_InChIKey>
FKPXGNGUVSHWQQ-GLFQYTTQCF

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Other nonhalogenated organics

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Amino group in this heterocyclic aromatic amine may be bioactivated.

>  <ActivityConcernLevel_RationaleSource>
author communication

$$$$

 10  9  0  0  0  0  0  0  0  0  1 V2000
    5.7535   -3.3223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7535   -1.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9070   -1.3261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6069   -1.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6069    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4535   -1.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3000   -1.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1535   -1.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1535   -3.3223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <DSSTox_RID>
21632

>  <DSSTox_CID>
1632

>  <DSSTox_Generic_SID>
21632

>  <DSSTox_FileID>
151_DBPCAN_v4b

>  <STRUCTURE_Formula>
C6H10O4

>  <STRUCTURE_MolecularWeight>
146.1426

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
2-Methylpentanedioic acid

>  <TestSubstance_CASRN>
18069-17-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-methylpentanedioic acid

>  <STRUCTURE_SMILES>
O=C(O)C(C)CCC(O)=O

>  <STRUCTURE_Parent_SMILES>
O=C(O)C(C)CCC(O)=O

>  <STRUCTURE_InChI>
InChI=1/C6H10O4/c1-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)/f/h7,9H

>  <STRUCTURE_InChIKey>
AQYCMVICBNBXNA-AUDIXQRPCB

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated acids

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Dicarboxylic acids not generally associated with carcinogenicity.  

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Note_DBPCAN>
2-Methylglutaric acid

$$$$

  8  7  0  0  0  0  0  0  0  0  1 V2000
    3.4577    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4577   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6103   -1.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7628   -1.3312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6103   -3.3252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3051   -1.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1526   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <DSSTox_RID>
21633

>  <DSSTox_CID>
1633

>  <DSSTox_Generic_SID>
21633

>  <DSSTox_FileID>
152_DBPCAN_v4b

>  <STRUCTURE_Formula>
C6H12O2

>  <STRUCTURE_MolecularWeight>
116.1596

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
2-Methylpentanoic acid

>  <TestSubstance_CASRN>
97-61-0

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-methylpentanoic acid

>  <STRUCTURE_SMILES>
CC(C(O)=O)CCC

>  <STRUCTURE_Parent_SMILES>
CC(C(O)=O)CCC

>  <STRUCTURE_InChI>
InChI=1/C6H12O2/c1-3-4-5(2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/f/h7H

>  <STRUCTURE_InChIKey>
OVBFMEVBMNZIBR-QDQILVOLCM

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated acids

>  <ActivityScore_DBPCAN>
10

>  <ActivityOutcome_DBPCAN>
inconclusive

>  <ActivityConcernLevel_Carcinogenicity>
Marginal

>  <ActivityConcernLevel_Rationale>
Short branched monocarboxylic may be peroxisome proliferator and could be rodent carcinogen but human significance unclear.

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Note_DBPCAN>
2-Methylvaleric acid

$$$$

  7  6  0  0  0  0  0  0  0  0  1 V2000
    0.0000   -2.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3306   -2.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941   -3.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3247   -3.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941   -1.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3306    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3247   -1.1508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
>  <DSSTox_RID>
21634

>  <DSSTox_CID>
1634

>  <DSSTox_Generic_SID>
21634

>  <DSSTox_FileID>
153_DBPCAN_v4b

>  <STRUCTURE_Formula>
C6H12O

>  <STRUCTURE_MolecularWeight>
100.1602

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
3-Methyl-2-pentanone

>  <TestSubstance_CASRN>
565-61-7

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
3-methylpentan-2-one

>  <STRUCTURE_SMILES>
CC(CC)C(C)=O

>  <STRUCTURE_Parent_SMILES>
CC(CC)C(C)=O

>  <STRUCTURE_InChI>
InChI=1/C6H12O/c1-4-5(2)6(3)7/h5H,4H2,1-3H3

>  <STRUCTURE_InChIKey>
UIHCLUNTQKBZGK-UHFFFAOYAL

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated ketones

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Non-halogenated; monoketone functional group not generally associated with carcinogenicity.

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Note_DBPCAN>
sec-Butyl methyl ketone

$$$$

  5  4  0  0  0  0  0  0  0  0  1 V2000
    3.4567   -1.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3056   -1.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3056    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1511   -1.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
M  END
>  <DSSTox_RID>
21635

>  <DSSTox_CID>
1635

>  <DSSTox_Generic_SID>
21635

>  <DSSTox_FileID>
154_DBPCAN_v4b

>  <STRUCTURE_Formula>
C4H8O

>  <STRUCTURE_MolecularWeight>
72.1057

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Methylpropanal

>  <TestSubstance_CASRN>
78-84-2

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-methylpropanal

>  <STRUCTURE_SMILES>
CC(C)C=O

>  <STRUCTURE_Parent_SMILES>
CC(C)C=O

>  <STRUCTURE_InChI>
InChI=1/C4H8O/c1-4(2)3-5/h3-4H,1-2H3

>  <STRUCTURE_InChIKey>
AMIMRNSIRUDHCM-UHFFFAOYAE

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated aldehydes

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
This compound has been shown to be noncarcinogenic via inhalation; it is unlikely to be of significant cancer hazard via drinking water due to rapid oxidation to acid.. 

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Note_DBPCAN>
Isobutylaldehyde

$$$$

  6  5  0  0  0  0  0  0  0  0  1 V2000
    3.3250   -1.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9943   -1.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3307    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3307   -2.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9943   -3.4563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
M  END
>  <DSSTox_RID>
21636

>  <DSSTox_CID>
1636

>  <DSSTox_Generic_SID>
21636

>  <DSSTox_FileID>
155_DBPCAN_v4b

>  <STRUCTURE_Formula>
C4H8O2

>  <STRUCTURE_MolecularWeight>
88.1051

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
2-Methylpropanoic acid

>  <TestSubstance_CASRN>
79-31-2

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-methylpropanoic acid

>  <STRUCTURE_SMILES>
CC(C)C(O)=O

>  <STRUCTURE_Parent_SMILES>
CC(C)C(O)=O

>  <STRUCTURE_InChI>
InChI=1/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)/f/h5H

>  <STRUCTURE_InChIKey>
KQNPFQTWMSNSAP-JSWHHWTPCI

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated acids

>  <ActivityScore_DBPCAN>
10

>  <ActivityOutcome_DBPCAN>
inconclusive

>  <ActivityConcernLevel_Carcinogenicity>
Marginal

>  <ActivityConcernLevel_Rationale>
Short branched monocarboxylic may be peroxisome proliferator and could be rodent carcinogen but human significance unclear.

>  <ActivityConcernLevel_RationaleSource>
author communication

$$$$

  6  5  0  0  0  0  0  0  0  0  2 V2000
    3.3250   -1.1509    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.9943   -1.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3307    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.3307   -2.3053    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.9943   -3.4563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3053    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
M  CHG  2   4   1   6  -1
M  END
>  <DSSTox_RID>
21637

>  <DSSTox_CID>
1637

>  <DSSTox_Generic_SID>
21637

>  <DSSTox_FileID>
156_DBPCAN_v4b

>  <STRUCTURE_Formula>
CHBr2NO2

>  <STRUCTURE_MolecularWeight>
218.8321

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Nitrodibromomethane

>  <TestSubstance_CASRN>
598-91-4

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
dibromo(nitro)methane

>  <STRUCTURE_SMILES>
BrC(Br)[N+](=O)[O-]

>  <STRUCTURE_Parent_SMILES>
BrC(Br)[N+](=O)[O-]

>  <STRUCTURE_InChI>
InChI=1/CHBr2NO2/c2-1(3)4(5)6/h1H

>  <STRUCTURE_InChIKey>
GQEVYCCMYUNRHJ-UHFFFAOYAC

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Halonitroalkanes

>  <ActivityScore_DBPCAN>
50

>  <ActivityOutcome_DBPCAN>
active

>  <ActivityConcernLevel_Carcinogenicity>
Moderate

>  <ActivityConcernLevel_Rationale>
This compound is dihalogenated and is structurally analogous to carcinogenic nitromethane and tetranitromethane as well as noncarcinogenic chloropicrin.  By analogy to chloropicrin, this compound should be the proximate mutagen.

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Analog_ChemicalName>
nitromethane

>  <Analog_CASRN>
75-52-5

>  <Analog_SMILES>
[N+](=O)(C)[O-]

$$$$

  7  6  0  0  0  0  0  0  0  0  2 V2000
    1.3304   -3.3260    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3304   -1.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6608   -1.9956    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3304   -0.6652    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4812    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1796    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
M  CHG  2   4   1   6  -1
M  END
>  <DSSTox_RID>
21638

>  <DSSTox_CID>
1638

>  <DSSTox_Generic_SID>
21638

>  <DSSTox_FileID>
157_DBPCAN_v4b

>  <STRUCTURE_Formula>
C2H3Cl2NO2

>  <STRUCTURE_MolecularWeight>
143.9567

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
1-Nitro-1,1-dichloroethane

>  <TestSubstance_CASRN>
594-72-9

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1,1-dichloro-1-nitroethane

>  <STRUCTURE_SMILES>
ClC(Cl)([N+](=O)[O-])C

>  <STRUCTURE_Parent_SMILES>
ClC(Cl)([N+](=O)[O-])C

>  <STRUCTURE_InChI>
InChI=1/C2H3Cl2NO2/c1-2(3,4)5(6)7/h1H3

>  <STRUCTURE_InChIKey>
OQOGEOLRYAOSKO-UHFFFAOYAH

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Halonitroalkanes

>  <ActivityScore_DBPCAN>
30

>  <ActivityOutcome_DBPCAN>
active

>  <ActivityConcernLevel_Carcinogenicity>
Low-Moderate

>  <ActivityConcernLevel_Rationale>
This compound is dihalogenated and is structurally analogous to nitroethane which is a rodent carcinogen.

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Analog_ChemicalName>
nitroethane

>  <Analog_CASRN>
79-24-3

>  <Analog_SMILES>
[N+](=O)(CC)[O-]

$$$$

 10  9  0  0  0  0  0  0  0  0  1 V2000
    0.0000   -0.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1513    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027   -0.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6053   -0.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7670    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9184   -0.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0697    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2210   -0.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3724    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <DSSTox_RID>
21639

>  <DSSTox_CID>
1639

>  <DSSTox_Generic_SID>
21639

>  <DSSTox_FileID>
158_DBPCAN_v4b

>  <STRUCTURE_Formula>
C9H18O

>  <STRUCTURE_MolecularWeight>
142.2386

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Nonanal

>  <TestSubstance_CASRN>
124-19-6

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
nonanal

>  <STRUCTURE_SMILES>
CCCCCCCCC=O

>  <STRUCTURE_Parent_SMILES>
CCCCCCCCC=O

>  <STRUCTURE_InChI>
InChI=1/C9H18O/c1-2-3-4-5-6-7-8-9-10/h9H,2-8H2,1H3

>  <STRUCTURE_InChIKey>
GYHFUZHODSMOHU-UHFFFAOYAJ

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated aldehydes

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Saturated aldehydes of low concern via drinking water.

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Note_DBPCAN>
Nonyl aldehyde; Pelargonaldehyde

$$$$

 13 12  0  0  0  0  0  0  0  0  1 V2000
    8.0673    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2183   -0.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3693    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2183   -2.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0673   -2.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9163   -2.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7653   -2.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6040   -2.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4530   -2.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3020   -2.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1510   -2.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1510   -3.9922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <DSSTox_RID>
21640

>  <DSSTox_CID>
1640

>  <DSSTox_Generic_SID>
21640

>  <DSSTox_FileID>
159_DBPCAN_v4b

>  <STRUCTURE_Formula>
C9H16O4

>  <STRUCTURE_MolecularWeight>
188.2209

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Nonanedioic acid

>  <TestSubstance_CASRN>
123-99-9

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
azelaic acid

>  <STRUCTURE_SMILES>
O=C(O)CCCCCCCC(O)=O

>  <STRUCTURE_Parent_SMILES>
O=C(O)CCCCCCCC(O)=O

>  <STRUCTURE_InChI>
InChI=1/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)/f/h10,12H

>  <STRUCTURE_InChIKey>
BDJRBEYXGGNYIS-QIQUEDJNCR

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated acids

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Dicarboxylic acids not generally associated with carcinogenicity.  

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Note_DBPCAN>
Azelaic acid

$$$$

 11 10  0  0  0  0  0  0  0  0  1 V2000
    0.0000   -2.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1519   -1.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3038   -2.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4557   -1.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6076   -2.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7595   -1.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9113   -2.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0632   -1.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0632   -0.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9113    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2151    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
>  <DSSTox_RID>
21641

>  <DSSTox_CID>
1641

>  <DSSTox_Generic_SID>
21641

>  <DSSTox_FileID>
160_DBPCAN_v4b

>  <STRUCTURE_Formula>
C9H18O2

>  <STRUCTURE_MolecularWeight>
158.238

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Nonanoic acid

>  <TestSubstance_CASRN>
112-05-0

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
nonanoic acid

>  <STRUCTURE_SMILES>
CCCCCCCCC(=O)O

>  <STRUCTURE_Parent_SMILES>
CCCCCCCCC(=O)O

>  <STRUCTURE_InChI>
InChI=1/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)/f/h10H

>  <STRUCTURE_InChIKey>
FBUKVWPVBMHYJY-KZFATGLACF

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated acids

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Straight chain monocarboxylic acids not generally associated with carcinogenicity.  Many even numbered chain carboxylic acids are natural products/ metabolites/ nutrients; some carboxylic acids are FDA food additives/ FDA GRAS/ FDA synthetic flavorings.

>  <ActivityConcernLevel_RationaleSource>
author communication

$$$$

 20 19  0  0  0  0  0  0  0  0  1 V2000
    0.0000   -1.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1618   -1.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3029   -1.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4647   -1.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6057   -1.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7675   -1.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9086   -1.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0704   -1.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2115   -1.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3733   -1.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5351   -1.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6761   -1.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8379   -1.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9790   -1.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1408   -1.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2819   -1.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4437   -1.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5847   -1.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7465   -1.9917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5847    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <DSSTox_RID>
21642

>  <DSSTox_CID>
1642

>  <DSSTox_Generic_SID>
21642

>  <DSSTox_FileID>
161_DBPCAN_v4b

>  <STRUCTURE_Formula>
C18H36O2

>  <STRUCTURE_MolecularWeight>
284.4772

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Octadecanoic acid

>  <TestSubstance_CASRN>
57-11-4

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
stearic acid

>  <STRUCTURE_SMILES>
CCCCCCCCCCCCCCCCCC(O)=O

>  <STRUCTURE_Parent_SMILES>
CCCCCCCCCCCCCCCCCC(O)=O

>  <STRUCTURE_InChI>
InChI=1/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)/f/h19H

>  <STRUCTURE_InChIKey>
QIQXTHQIDYTFRH-LILDFLRNCC

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated acids

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Straight chain monocarboxylic acids not generally associated with carcinogenicity.  Many even numbered chain carboxylic acids are natural products/ metabolites/ nutrients; some carboxylic acids are FDA food additives/ FDA GRAS/ FDA synthetic flavorings.

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Note_DBPCAN>
Stearic acid

$$$$

  9  8  0  0  0  0  0  0  0  0  1 V2000
    0.0000   -0.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1525    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3050   -0.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6099   -0.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7624    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9149   -0.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0674    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2199   -0.6638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
>  <DSSTox_RID>
21643

>  <DSSTox_CID>
1643

>  <DSSTox_Generic_SID>
21643

>  <DSSTox_FileID>
162_DBPCAN_v4b

>  <STRUCTURE_Formula>
C8H16O

>  <STRUCTURE_MolecularWeight>
128.2138

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent 

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Octanal

>  <TestSubstance_CASRN>
124-13-0

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
octanal

>  <STRUCTURE_SMILES>
CCCCCCCC=O

>  <STRUCTURE_Parent_SMILES>
CCCCCCCC=O

>  <STRUCTURE_InChI>
InChI=1/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3

>  <STRUCTURE_InChIKey>
NUJGJRNETVAIRJ-UHFFFAOYAK

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated aldehydes

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Saturated aldehydes of low concern via drinking water.  

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Note_DBPCAN>
Octyl aldehyde; Caprylic aldehyde

$$$$

 12 11  0  0  0  0  0  0  0  0  1 V2000
    9.2170    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0649   -0.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0649   -2.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9128   -2.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7606   -2.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6085   -2.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4564   -2.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3043   -2.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1521   -2.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1521   -0.6728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9128    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
>  <DSSTox_RID>
21644

>  <DSSTox_CID>
1644

>  <DSSTox_Generic_SID>
21644

>  <DSSTox_FileID>
163_DBPCAN_v4b

>  <STRUCTURE_Formula>
C8H14O4

>  <STRUCTURE_MolecularWeight>
174.1944

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Octanedioic acid

>  <TestSubstance_CASRN>
505-48-6

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
suberic acid

>  <STRUCTURE_SMILES>
C(CCCCCCC(O)=O)(O)=O

>  <STRUCTURE_Parent_SMILES>
C(CCCCCCC(O)=O)(O)=O

>  <STRUCTURE_InChI>
InChI=1/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)/f/h9,11H

>  <STRUCTURE_InChIKey>
TYFQFVWCELRYAO-FLKJISBTCW

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated acids

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Hydrophilic thus rapidly excreted.  Dicarboxylic acids not generally associated with carcinogenicity.  

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Note_DBPCAN>
Suberic acid

$$$$

 10  9  0  0  0  0  0  0  0  0  1 V2000
    0.0000   -1.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1518   -1.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3036   -1.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4555   -1.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6073   -1.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7591   -1.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9109   -1.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0628   -1.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2146   -1.9996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0628    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <DSSTox_RID>
21645

>  <DSSTox_CID>
1645

>  <DSSTox_Generic_SID>
21645

>  <DSSTox_FileID>
164_DBPCAN_v4b

>  <STRUCTURE_Formula>
C8H16O2

>  <STRUCTURE_MolecularWeight>
144.2114

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Octanoic acid

>  <TestSubstance_CASRN>
124-07-2

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
octanoic acid

>  <STRUCTURE_SMILES>
CCCCCCCC(O)=O

>  <STRUCTURE_Parent_SMILES>
CCCCCCCC(O)=O

>  <STRUCTURE_InChI>
InChI=1/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)/f/h9H

>  <STRUCTURE_InChIKey>
WWZKQHOCKIZLMA-BGGKNDAXCD

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated acids

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Straight chain monocarboxylic acids not generally associated with carcinogenicity.  Many even numbered chain carboxylic acids are natural products/ metabolites/ nutrients; some carboxylic acids are FDA food additives/ FDA GRAS/ FDA synthetic flavorings.

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Note_DBPCAN>
Caprylic acid

$$$$

  9  8  0  0  0  0  0  0  0  0  1 V2000
    0.0000   -1.9937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1524   -1.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3049   -1.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4573   -1.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6097   -1.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7622   -1.3311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6097   -3.3248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3049   -3.3248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1524    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
>  <DSSTox_RID>
21646

>  <DSSTox_CID>
1646

>  <DSSTox_Generic_SID>
21646

>  <DSSTox_FileID>
165_DBPCAN_v4b

>  <STRUCTURE_Formula>
C4H4O5

>  <STRUCTURE_MolecularWeight>
132.0726

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
2-Oxobutanedioic acid

>  <TestSubstance_CASRN>
328-42-7

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-oxosuccinic acid

>  <STRUCTURE_SMILES>
OC(C(CC(O)=O)=O)=O

>  <STRUCTURE_Parent_SMILES>
OC(C(CC(O)=O)=O)=O

>  <STRUCTURE_InChI>
InChI=1/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)/f/h6,8H

>  <STRUCTURE_InChIKey>
KHPXUQMNIQBQEV-HJYFZBQUCK

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated acids

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Hydrophilic thus rapidly excreted.  Carboxylic acids not generally associated with carcinogenicity.  

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Note_DBPCAN>
Ketosuccinic acid

$$$$

  8  7  0  0  0  0  0  0  0  0  1 V2000
    0.0000   -1.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6657   -2.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9972   -2.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6583   -1.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9898   -1.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6555   -2.3045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6555    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9972    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
>  <DSSTox_RID>
21647

>  <DSSTox_CID>
1647

>  <DSSTox_Generic_SID>
21647

>  <DSSTox_FileID>
166_DBPCAN_v4b

>  <STRUCTURE_Formula>
C5H8O3

>  <STRUCTURE_MolecularWeight>
116.1164

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
2-Oxopentanoic acid

>  <TestSubstance_CASRN>
1821-02-9

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-oxopentanoic acid

>  <STRUCTURE_SMILES>
CCCC(C(O)=O)=O

>  <STRUCTURE_Parent_SMILES>
CCCC(C(O)=O)=O

>  <STRUCTURE_InChI>
InChI=1/C5H8O3/c1-2-3-4(6)5(7)8/h2-3H2,1H3,(H,7,8)/f/h7H

>  <STRUCTURE_InChIKey>
KDVFRMMRZOCFLS-QDQILVOLCB

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated acids

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Hydrophilic thus rapidly excreted.  Carboxylic acids not generally associated with carcinogenicity.  

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Note_DBPCAN>
2-Ketovaleric acid; 2-Oxovaleric acid

$$$$

  8  7  0  0  0  0  0  0  0  0  1 V2000
    0.0000   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1526   -1.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3051   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4577   -1.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6103   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7628   -1.9939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6103    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1526   -3.3252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
>  <DSSTox_RID>
21648

>  <DSSTox_CID>
1648

>  <DSSTox_Generic_SID>
21648

>  <DSSTox_FileID>
167_DBPCAN_v4b

>  <STRUCTURE_Formula>
C5H8O3

>  <STRUCTURE_MolecularWeight>
116.1164

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
4-Oxopentanoic acid

>  <TestSubstance_CASRN>
123-76-2

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
4-oxopentanoic acid

>  <STRUCTURE_SMILES>
CC(CCC(O)=O)=O

>  <STRUCTURE_Parent_SMILES>
CC(CCC(O)=O)=O

>  <STRUCTURE_InChI>
InChI=1/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)/f/h7H

>  <STRUCTURE_InChIKey>
JOOXCMJARBKPKM-QDQILVOLCJ

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated acids

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Hydrophilic thus rapidly excreted.  Carboxylic acids not generally associated with carcinogenicity.  

>  <ActivityConcernLevel_RationaleSource>
author communication

$$$$

  8  7  0  0  0  0  0  0  0  0  1 V2000
    3.3259   -2.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9946   -2.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3313   -3.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.4549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9946   -4.6066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3313   -1.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9946    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
>  <DSSTox_RID>
21649

>  <DSSTox_CID>
1649

>  <DSSTox_Generic_SID>
21649

>  <DSSTox_FileID>
168_DBPCAN_v4b

>  <STRUCTURE_Formula>
C3H2O5

>  <STRUCTURE_MolecularWeight>
118.0458

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Oxopropanedioic acid

>  <TestSubstance_CASRN>
473-90-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
oxomalonic acid

>  <STRUCTURE_SMILES>
O=C(C(O)=O)C(O)=O

>  <STRUCTURE_Parent_SMILES>
O=C(C(O)=O)C(O)=O

>  <STRUCTURE_InChI>
InChI=1/C3H2O5/c4-1(2(5)6)3(7)8/h(H,5,6)(H,7,8)/f/h5,7H

>  <STRUCTURE_InChIKey>
XEEVLJKYYUVTRC-AOTPWWKUCU

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated acids

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Hydrophilic thus rapidly excreted.  Carboxylic acids not generally associated with carcinogenicity.  

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Note_DBPCAN>
Ketomalonic acid

$$$$

  6  5  0  0  0  0  0  0  0  0  1 V2000
    1.3307    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9943   -1.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3307   -2.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9943   -3.4563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3250   -1.1509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
M  END
>  <DSSTox_RID>
21650

>  <DSSTox_CID>
1650

>  <DSSTox_Generic_SID>
21650

>  <DSSTox_FileID>
169_DBPCAN_v4b

>  <STRUCTURE_Formula>
C3H4O3

>  <STRUCTURE_MolecularWeight>
88.0628

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
2-Oxopropanoic acid

>  <TestSubstance_CASRN>
127-17-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-oxopropanoic acid

>  <STRUCTURE_SMILES>
CC(C(O)=O)=O

>  <STRUCTURE_Parent_SMILES>
CC(C(O)=O)=O

>  <STRUCTURE_InChI>
InChI=1/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)/f/h5H

>  <STRUCTURE_InChIKey>
LCTONWCANYUPML-JSWHHWTPCQ

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated acids

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Hydrophilic thus rapidly excreted.  Carboxylic acids not generally associated with carcinogenicity.  

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Note_DBPCAN>
Pyruvic acid

$$$$

  9  8  0  0  0  0  0  0  0  0  1 V2000
    0.0000   -1.3312    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3312   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3312    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3312   -2.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809   -3.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6352   -2.6577    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4809   -4.6545    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1769   -3.3233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6577   -1.3312    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <DSSTox_RID>
21651

>  <DSSTox_CID>
1651

>  <DSSTox_Generic_SID>
21651

>  <DSSTox_FileID>
170_DBPCAN_v4b

>  <STRUCTURE_Formula>
C3HCl5O

>  <STRUCTURE_MolecularWeight>
230.3053

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
1,1,1,3,3-Pentachloropropanone

>  <TestSubstance_CASRN>
1768-31-6

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1,1,1,3,3-pentachloroacetone

>  <STRUCTURE_SMILES>
ClC(Cl)(C(C(Cl)Cl)=O)Cl

>  <STRUCTURE_Parent_SMILES>
ClC(Cl)(C(C(Cl)Cl)=O)Cl

>  <STRUCTURE_InChI>
InChI=1/C3HCl5O/c4-2(5)1(9)3(6,7)8/h2H

>  <STRUCTURE_InChIKey>
RVSIFWBAGVMQKT-UHFFFAOYAV

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Haloketones

>  <ActivityScore_DBPCAN>
30

>  <ActivityOutcome_DBPCAN>
active

>  <ActivityConcernLevel_Carcinogenicity>
Low-Moderate

>  <ActivityConcernLevel_Rationale>
Marginally active chlorines.  Positive Ames test (48), but the extensive chlorine substitution makes the compound unstable at high pH (80).  

>  <ActivityConcernLevel_RationaleSource>
EHP Table 9

$$$$

 17 16  0  0  0  0  0  0  0  0  1 V2000
   13.8275    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9892   -0.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1348    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9892   -2.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8275   -2.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6819   -2.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5202   -2.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3747   -2.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2130   -2.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0674   -2.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9218   -2.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7601   -2.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6145   -2.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4528   -2.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3073   -2.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1456   -2.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <DSSTox_RID>
21652

>  <DSSTox_CID>
1652

>  <DSSTox_Generic_SID>
21652

>  <DSSTox_FileID>
171_DBPCAN_v4b

>  <STRUCTURE_Formula>
C15H30O2

>  <STRUCTURE_MolecularWeight>
242.4008

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Pentadecanoic acid

>  <TestSubstance_CASRN>
1002-84-2

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
pentadecanoic acid

>  <STRUCTURE_SMILES>
O=C(O)CCCCCCCCCCCCCC

>  <STRUCTURE_Parent_SMILES>
O=C(O)CCCCCCCCCCCCCC

>  <STRUCTURE_InChI>
InChI=1/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)/f/h16H

>  <STRUCTURE_InChIKey>
WQEPLUUGTLDZJY-WYUMXYHSCK

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated acids

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Straight chain monocarboxylic acids not generally associated with carcinogenicity.  Many even numbered chain carboxylic acids are natural products/ metabolites/ nutrients; some carboxylic acids are FDA food additives/ FDA GRAS/ FDA synthetic flavorings.

>  <ActivityConcernLevel_RationaleSource>
author communication

$$$$

  6  5  0  0  0  0  0  0  0  0  1 V2000
    0.0000   -0.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1530    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3060   -0.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4590    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119   -0.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7649    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
M  END
>  <DSSTox_RID>
21653

>  <DSSTox_CID>
1653

>  <DSSTox_Generic_SID>
21653

>  <DSSTox_FileID>
172_DBPCAN_v4b

>  <STRUCTURE_Formula>
C5H10O

>  <STRUCTURE_MolecularWeight>
86.1323

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Pentanal

>  <TestSubstance_CASRN>
110-62-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
pentanal

>  <STRUCTURE_SMILES>
CCCCC=O

>  <STRUCTURE_Parent_SMILES>
CCCCC=O

>  <STRUCTURE_InChI>
InChI=1/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3

>  <STRUCTURE_InChIKey>
HGBOYTHUEUWSSQ-UHFFFAOYAJ

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated aldehydes

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Saturated aldehydes of low concern via drinking water.  Negative SCE.

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Note_DBPCAN>
Valeraldehyde; National Occurrence Data chemical list provided in Table 1 of Main Citation

$$$$

  9  8  0  0  0  0  0  0  0  0  1 V2000
    6.9090   -1.9967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7552   -1.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6083   -1.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4545   -1.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3007   -1.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1538   -1.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1538    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7552    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
>  <DSSTox_RID>
21654

>  <DSSTox_CID>
1654

>  <DSSTox_Generic_SID>
21654

>  <DSSTox_FileID>
173_DBPCAN_v4b

>  <STRUCTURE_Formula>
C5H8O4

>  <STRUCTURE_MolecularWeight>
132.1146

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Pentanedioic acid

>  <TestSubstance_CASRN>
110-94-1

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
glutaric acid

>  <STRUCTURE_SMILES>
OC(CCCC(O)=O)=O

>  <STRUCTURE_Parent_SMILES>
OC(CCCC(O)=O)=O

>  <STRUCTURE_InChI>
InChI=1/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)/f/h6,8H

>  <STRUCTURE_InChIKey>
JFCQEDHGNNZCLN-HJYFZBQUCP

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated acids

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Hydrophilic thus rapidly excreted.  Dicarboxylic acids not generally associated with carcinogenicity.  

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Note_DBPCAN>
Glutaric acid

$$$$

  7  6  0  0  0  0  0  0  0  0  1 V2000
    5.7637   -1.9942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6110   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4582   -1.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3055   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1527   -1.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6110    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <DSSTox_RID>
21655

>  <DSSTox_CID>
1655

>  <DSSTox_Generic_SID>
21655

>  <DSSTox_FileID>
174_DBPCAN_v4b

>  <STRUCTURE_Formula>
C5H10O2

>  <STRUCTURE_MolecularWeight>
102.1317

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Pentanoic acid

>  <TestSubstance_CASRN>
109-52-4

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
pentanoic acid

>  <STRUCTURE_SMILES>
OC(CCCC)=O

>  <STRUCTURE_Parent_SMILES>
OC(CCCC)=O

>  <STRUCTURE_InChI>
InChI=1/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)/f/h6H

>  <STRUCTURE_InChIKey>
NQPDZGIKBAWPEJ-BRMMOCHJCG

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated acids

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Hydrophilic thus rapidly excreted.  Straight chain monocarboxylic acids not generally associated with carcinogenicity.

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Note_DBPCAN>
Valeric acid

$$$$

 10 10  0  0  0  0  0  0  0  0  1 V2000
    0.0000   -2.6612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1520   -1.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3041   -2.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4561   -1.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4561   -0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6082    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7602   -0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7602   -1.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6082   -2.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1520   -0.6682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
>  <DSSTox_RID>
21656

>  <DSSTox_CID>
1656

>  <DSSTox_Generic_SID>
21656

>  <DSSTox_FileID>
175_DBPCAN_v4b

>  <STRUCTURE_Formula>
C8H8O2

>  <STRUCTURE_MolecularWeight>
136.15

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Phenylacetic acid

>  <TestSubstance_CASRN>
103-82-2

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
phenylacetic acid

>  <STRUCTURE_SMILES>
OC(CC1=CC=CC=C1)=O

>  <STRUCTURE_Parent_SMILES>
OC(CC1=CC=CC=C1)=O

>  <STRUCTURE_InChI>
InChI=1/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)/f/h9H

>  <STRUCTURE_InChIKey>
WLJVXDMOQOGPHL-BGGKNDAXCN

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated acids

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Functional groups not generally associated with carcinogenicity.

>  <ActivityConcernLevel_RationaleSource>
author communication

$$$$

 12 12  0  0  0  0  0  0  0  0  1 V2000
    0.0000   -2.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6654   -1.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9962   -1.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6616    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9924    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6616   -2.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9924   -2.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6578   -1.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9885   -1.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6539   -2.3023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
>  <DSSTox_RID>
21657

>  <DSSTox_CID>
1657

>  <DSSTox_Generic_SID>
21657

>  <DSSTox_FileID>
176_DBPCAN_v4b

>  <STRUCTURE_Formula>
C10H10O2

>  <STRUCTURE_MolecularWeight>
162.1878

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
1,1-(1,4-Phenylene)bis-ethanone

>  <TestSubstance_CASRN>
1009-61-6

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1,1'-(1,4-phenylene)diethanone

>  <STRUCTURE_SMILES>
CC(C(C=C1)=CC=C1C(C)=O)=O

>  <STRUCTURE_Parent_SMILES>
CC(C(C=C1)=CC=C1C(C)=O)=O

>  <STRUCTURE_InChI>
InChI=1/C10H10O2/c1-7(11)9-3-5-10(6-4-9)8(2)12/h3-6H,1-2H3

>  <STRUCTURE_InChIKey>
SKBBQSLSGRSQAJ-UHFFFAOYAQ

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated aromatics

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Functional groups not generally associated with carcinogenicity, also sterically hindered.

>  <ActivityConcernLevel_RationaleSource>
author communication

$$$$

  4  3  0  0  0  0  0  0  0  0  1 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1513   -0.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3061    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4575   -0.6638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
M  END
>  <DSSTox_RID>
21658

>  <DSSTox_CID>
1658

>  <DSSTox_Generic_SID>
21658

>  <DSSTox_FileID>
177_DBPCAN_v4b

>  <STRUCTURE_Formula>
C3H6O

>  <STRUCTURE_MolecularWeight>
58.0791

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Propanal

>  <TestSubstance_CASRN>
123-38-6

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
propionaldehyde

>  <STRUCTURE_SMILES>
CCC=O

>  <STRUCTURE_Parent_SMILES>
CCC=O

>  <STRUCTURE_InChI>
InChI=1/C3H6O/c1-2-3-4/h3H,2H2,1H3

>  <STRUCTURE_InChIKey>
NBBJYMSMWIIQGU-UHFFFAOYAZ

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated aldehydes

>  <ActivityScore_DBPCAN>
30

>  <ActivityOutcome_DBPCAN>
active

>  <ActivityConcernLevel_Carcinogenicity>
Low-Moderate

>  <ActivityConcernLevel_Rationale>
Reactive aldehyde, however, like its lower homologs, cancer concern by oral route may be limited.  Mixed genotoxicity data.  

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Note_DBPCAN>
Propionaldehyde; National Occurrence Data chemical list provided in Table 1 of Main Citation

$$$$

  7  6  0  0  0  0  0  0  0  0  1 V2000
    3.4555    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4555   -1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6073   -1.9950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3037   -1.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1518   -1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1518    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
>  <DSSTox_RID>
21659

>  <DSSTox_CID>
1659

>  <DSSTox_Generic_SID>
21659

>  <DSSTox_FileID>
178_DBPCAN_v4b

>  <STRUCTURE_Formula>
C3H4O4

>  <STRUCTURE_MolecularWeight>
104.0615

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Propanedioic acid

>  <TestSubstance_CASRN>
141-82-2

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
malonic acid

>  <STRUCTURE_SMILES>
O=C(O)CC(O)=O

>  <STRUCTURE_Parent_SMILES>
O=C(O)CC(O)=O

>  <STRUCTURE_InChI>
InChI=1/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)/f/h4,6H

>  <STRUCTURE_InChIKey>
OFOBLEOULBTSOW-CVXXDPDJCU

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated acids

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Hydrophilic thus rapidly excreted.  Dicarboxylic acids not generally associated with carcinogenicity.  

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Note_DBPCAN>
Malonic Acid

$$$$

  7  7  0  0  0  0  0  0  0  0  1 V2000
    0.6447    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3084   -1.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4614   -1.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7926   -1.8166    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3084   -2.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7635   -3.7319    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7117    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <DSSTox_RID>
21660

>  <DSSTox_CID>
1660

>  <DSSTox_Generic_SID>
21660

>  <DSSTox_FileID>
179_DBPCAN_v4b

>  <STRUCTURE_Formula>
C3Cl4

>  <STRUCTURE_MolecularWeight>
177.845

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Tetrachlorocyclopropene

>  <TestSubstance_CASRN>
6262-42-6

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
tetrachlorocyclopropene

>  <STRUCTURE_SMILES>
ClC1=C(Cl)C1(Cl)Cl

>  <STRUCTURE_InChI>
InChI=1/C3Cl4/c4-1-2(5)3(1,6)7

>  <STRUCTURE_InChIKey>
BLZOHTXDDOAASQ-UHFFFAOYAF

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Haloalkanes and haloalkenes

>  <ActivityScore_DBPCAN>
30

>  <ActivityOutcome_DBPCAN>
active

>  <ActivityConcernLevel_Carcinogenicity>
Low-Moderate

>  <ActivityConcernLevel_Rationale>
Limited structural analogy to hexachloropentadiene with negative bioassay data (47), but may have some genotoxic potential.  One chlorine at bridged carbon may leave and generate carbonium ion that can be stabilized by the ring by resonance stabilizatio

>  <ActivityConcernLevel_RationaleSource>
EHP Table 6

>  <Analog_ChemicalName>
hexachloropentadiene

>  <Analog_CASRN>
NOCAS

>  <Analog_SMILES>
C(Cl)=C(Cl)C(Cl)=C(Cl)C(Cl)Cl

>  <Note_DBPCAN>
Rationale condensed

$$$$

  9  8  0  0  0  0  0  0  0  0  1 V2000
    5.7552    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7552   -1.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9090   -1.9967    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6083   -1.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4545   -1.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3007   -1.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1538   -1.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9967    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1538    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <DSSTox_RID>
21661

>  <DSSTox_CID>
1661

>  <DSSTox_Generic_SID>
21661

>  <DSSTox_FileID>
180_DBPCAN_v4b

>  <STRUCTURE_Formula>
C5H8Cl4

>  <STRUCTURE_MolecularWeight>
209.9302

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
1,1,5,5-Tetrachloropentane

>  <TestSubstance_CASRN>
17655-64-0

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1,1,5,5-tetrachloropentane

>  <STRUCTURE_SMILES>
ClC(Cl)CCCC(Cl)Cl

>  <STRUCTURE_Parent_SMILES>
ClC(Cl)CCCC(Cl)Cl

>  <STRUCTURE_InChI>
InChI=1/C5H8Cl4/c6-4(7)2-1-3-5(8)9/h4-5H,1-3H2

>  <STRUCTURE_InChIKey>
HLBIYQWEHNPODY-UHFFFAOYAC

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Haloalkanes and haloalkenes

>  <ActivityScore_DBPCAN>
10

>  <ActivityOutcome_DBPCAN>
inconclusive

>  <ActivityConcernLevel_Carcinogenicity>
Marginal

>  <ActivityConcernLevel_Rationale>
Potential alkylating agent, but its genotoxic potential may be reduced because the potentially reactive terminal carbons are both dichlorinated, making them not as favorable as mono chlorine as leaving groups.

>  <ActivityConcernLevel_RationaleSource>
EHP Table 6

$$$$

  8  7  0  0  0  0  0  0  0  0  1 V2000
    0.1781   -3.3249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300   -2.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300   -1.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6599   -1.3300    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3300    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3300    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4819   -3.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6338   -2.6599    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <DSSTox_RID>
21662

>  <DSSTox_CID>
1662

>  <DSSTox_Generic_SID>
21662

>  <DSSTox_FileID>
181_DBPCAN_v4b

>  <STRUCTURE_Formula>
C3H2Cl4O

>  <STRUCTURE_MolecularWeight>
195.8602

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
1,1,1,3-Tetrachloropropanone

>  <TestSubstance_CASRN>
16995-35-0

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1,1,1,3-tetrachloroacetone

>  <STRUCTURE_SMILES>
O=C(C(Cl)(Cl)Cl)CCl

>  <STRUCTURE_Parent_SMILES>
O=C(C(Cl)(Cl)Cl)CCl

>  <STRUCTURE_InChI>
InChI=1/C3H2Cl4O/c4-1-2(8)3(5,6)7/h1H2

>  <STRUCTURE_InChIKey>
MSZQBKOLHPDFFD-UHFFFAOYAI

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Haloketones

>  <ActivityScore_DBPCAN>
30

>  <ActivityOutcome_DBPCAN>
active

>  <ActivityConcernLevel_Carcinogenicity>
Low-Moderate

>  <ActivityConcernLevel_Rationale>
This compound has the potential to be a cross-linker via its chlorines at both termini, but the trisubstituted chlorines are only marginally active.  

>  <ActivityConcernLevel_RationaleSource>
EHP Table 9

$$$$

  8  7  0  0  0  0  0  0  0  0  1 V2000
    3.3259   -2.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9946   -2.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3313   -3.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.4549    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9946   -4.6066    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3313   -1.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1516    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9946    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <DSSTox_RID>
21663

>  <DSSTox_CID>
1663

>  <DSSTox_Generic_SID>
21663

>  <DSSTox_FileID>
182_DBPCAN_v4b

>  <STRUCTURE_Formula>
C3H2Cl4O

>  <STRUCTURE_MolecularWeight>
195.8602

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
1,1,3,3-Tetrachloropropanone

>  <TestSubstance_CASRN>
632-21-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1,1,3,3-tetrachloroacetone

>  <STRUCTURE_SMILES>
O=C(C(Cl)Cl)C(Cl)Cl

>  <STRUCTURE_Parent_SMILES>
O=C(C(Cl)Cl)C(Cl)Cl

>  <STRUCTURE_InChI>
InChI=1/C3H2Cl4O/c4-2(5)1(8)3(6)7/h2-3H

>  <STRUCTURE_InChIKey>
DJWVKJAGMVZYFP-UHFFFAOYAR

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Haloketones

>  <ActivityScore_DBPCAN>
30

>  <ActivityOutcome_DBPCAN>
active

>  <ActivityConcernLevel_Carcinogenicity>
Low-Moderate

>  <ActivityConcernLevel_Rationale>
This compound has the potential to be a cross-linker via its chlorines at both termini, but the disubstituted chlorines are not as reactive as monosubstituted chlorine.  Positive Ames (48).

>  <ActivityConcernLevel_RationaleSource>
EHP Table 9

$$$$

 26 25  0  0  0  0  0  0  0  0  1 V2000
    0.0000   -1.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1618   -1.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2959   -1.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4577   -1.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6194   -1.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7536   -1.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9153   -1.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0771   -1.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2112   -1.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3730   -1.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5348   -1.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6689   -1.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8307   -1.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9924   -1.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1265   -1.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2883   -1.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4501   -1.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5842   -1.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7460   -1.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9078   -1.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0419   -1.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2036   -1.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3654   -1.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4995   -1.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6613   -1.9916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <DSSTox_RID>
21664

>  <DSSTox_CID>
1664

>  <DSSTox_Generic_SID>
21664

>  <DSSTox_FileID>
183_DBPCAN_v4b

>  <STRUCTURE_Formula>
C24H48O2

>  <STRUCTURE_MolecularWeight>
368.642

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Tetracosanoic acid

>  <TestSubstance_CASRN>
557-59-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
tetracosanoic acid

>  <STRUCTURE_SMILES>
CCCCCCCCCCCCCCCCCCCCCCCC(O)=O

>  <STRUCTURE_Parent_SMILES>
CCCCCCCCCCCCCCCCCCCCCCCC(O)=O

>  <STRUCTURE_InChI>
InChI=1/C24H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h2-23H2,1H3,(H,25,26)/f/h25H

>  <STRUCTURE_InChIKey>
QZZGJDVWLFXDLK-LNNLXFCOCB

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated acids

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Straight chain monocarboxylic acids not generally associated with carcinogenicity.  Many even numbered chain carboxylic acids are natural products/ metabolites/ nutrients; some carboxylic acids are FDA food additives/ FDA GRAS/ FDA synthetic flavorings.

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Note_DBPCAN>
Lignoceric acid

$$$$

 15 14  0  0  0  0  0  0  0  0  1 V2000
    0.0000   -0.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1466    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3093   -0.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4558    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185   -0.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7651    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9278   -0.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0743    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2209   -0.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3836    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5302   -0.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6929    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8394   -0.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0021    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1487   -0.6621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <DSSTox_RID>
21665

>  <DSSTox_CID>
1665

>  <DSSTox_Generic_SID>
21665

>  <DSSTox_FileID>
184_DBPCAN_v4b

>  <STRUCTURE_Formula>
C14H28O

>  <STRUCTURE_MolecularWeight>
212.3746

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Tetradecanal

>  <TestSubstance_CASRN>
124-25-4

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
myristaldehyde

>  <STRUCTURE_SMILES>
CCCCCCCCCCCCCC=O

>  <STRUCTURE_Parent_SMILES>
CCCCCCCCCCCCCC=O

>  <STRUCTURE_InChI>
InChI=1/C14H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h14H,2-13H2,1H3

>  <STRUCTURE_InChIKey>
UHUFTBALEZWWIH-UHFFFAOYAK

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated aldehydes

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Saturated branched aldehyde of low concern via drinking water because readily oxidized to the acid.  Toxicity will be localized.

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Note_DBPCAN>
Tetradecyl aldehyde; Myristyl aldehyde

$$$$

 16 15  0  0  0  0  0  0  0  0  1 V2000
   12.6831    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8375   -0.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9919    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8375   -2.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6831   -2.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5287   -2.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3744   -2.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2200   -2.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0656   -2.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9262   -2.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7719   -2.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6175   -2.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4631   -2.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3087   -2.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1544   -2.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <DSSTox_RID>
21666

>  <DSSTox_CID>
1666

>  <DSSTox_Generic_SID>
21666

>  <DSSTox_FileID>
185_DBPCAN_v4b

>  <STRUCTURE_Formula>
C14H28O2

>  <STRUCTURE_MolecularWeight>
228.3709

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Tetradecanoic acid

>  <TestSubstance_CASRN>
544-63-8

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
myristic acid

>  <STRUCTURE_SMILES>
O=C(O)CCCCCCCCCCCCC

>  <STRUCTURE_Parent_SMILES>
O=C(O)CCCCCCCCCCCCC

>  <STRUCTURE_InChI>
InChI=1/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)/f/h15H

>  <STRUCTURE_InChIKey>
TUNFSRHWOTWDNC-YAQRNVERCX

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated acids

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Straight chain monocarboxylic acids not generally associated with carcinogenicity.  Many even numbered chain carboxylic acids are natural products/ metabolites/ nutrients; some carboxylic acids are FDA food additives/ FDA GRAS/ FDA synthetic flavorings.

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Note_DBPCAN>
Myrisitic acid

$$$$

  6  5  0  0  0  0  0  0  0  0  1 V2000
    0.4870    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.1503   -1.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8169   -2.3040    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.8169    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.3040   -0.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4542   -1.1537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
M  END
>  <DSSTox_RID>
21667

>  <DSSTox_CID>
1667

>  <DSSTox_Generic_SID>
21667

>  <DSSTox_FileID>
186_DBPCAN_v4b

>  <STRUCTURE_Formula>
C2HBr3O

>  <STRUCTURE_MolecularWeight>
280.7413

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Tribromoacetaldehyde

>  <TestSubstance_CASRN>
115-17-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
tribromoacetaldehyde

>  <STRUCTURE_SMILES>
BrC(Br)(Br)C=O

>  <STRUCTURE_Parent_SMILES>
BrC(Br)(Br)C=O

>  <STRUCTURE_InChI>
InChI=1/C2HBr3O/c3-2(4,5)1-6/h1H

>  <STRUCTURE_InChIKey>
YTGSYRVSBPFKMQ-UHFFFAOYAH

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Haloaldehydes

>  <ActivityScore_DBPCAN>
30

>  <ActivityOutcome_DBPCAN>
active

>  <ActivityConcernLevel_Carcinogenicity>
Low-Moderate

>  <ActivityConcernLevel_Rationale>
This compound has a reactive aldehyde and will oxidize to trihaloacetic acid which may act as a peroxisome proliferator.

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Note_DBPCAN>
Bromal

$$$$

  7  6  0  0  0  0  0  0  0  0  1 V2000
    0.1796    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3304   -0.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3304   -1.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6608   -1.9956    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.3304   -3.3260    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9956    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4812    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
M  END
>  <DSSTox_RID>
21668

>  <DSSTox_CID>
1668

>  <DSSTox_Generic_SID>
21668

>  <DSSTox_FileID>
187_DBPCAN_v4b

>  <STRUCTURE_Formula>
C2HBr3O2

>  <STRUCTURE_MolecularWeight>
296.7401

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Tribromoacetic acid

>  <TestSubstance_CASRN>
75-96-7

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
tribromoacetic acid

>  <STRUCTURE_SMILES>
OC(C(Br)(Br)Br)=O

>  <STRUCTURE_Parent_SMILES>
OC(C(Br)(Br)Br)=O

>  <STRUCTURE_InChI>
InChI=1/C2HBr3O2/c3-2(4,5)1(6)7/h(H,6,7)/f/h6H

>  <STRUCTURE_InChIKey>
QIONYIKHPASLHO-BRMMOCHJCE

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Haloacids

>  <ActivityScore_DBPCAN>
30

>  <ActivityOutcome_DBPCAN>
active

>  <ActivityConcernLevel_Carcinogenicity>
Low-Moderate

>  <ActivityConcernLevel_Rationale>
This compound is structurally analogous to trichloroacetic acid, which is a mouse carcinogen.  Positive peroxidase proliferation data.

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Analog_ChemicalName>
trichloroacetic acid

>  <Analog_CASRN>
76-03-9

>  <Analog_SMILES>
ClC(Cl)(Cl)C(=O)O

>  <Note_DBPCAN>
National Occurrence Data chemical list provided in Table 1 of Main Citation

$$$$

  6  5  0  0  0  0  0  0  0  0  1 V2000
    1.3284    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3284   -1.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3284   -2.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6608   -2.6608    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.3284   -3.9892    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6608    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
M  END
>  <DSSTox_RID>
21669

>  <DSSTox_CID>
1669

>  <DSSTox_Generic_SID>
21669

>  <DSSTox_FileID>
188_DBPCAN_v4b

>  <STRUCTURE_Formula>
C2Br3N

>  <STRUCTURE_MolecularWeight>
277.7407

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Tribromoacetonitrile

>  <TestSubstance_CASRN>
75519-19-6

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
tribromoacetonitrile

>  <STRUCTURE_SMILES>
N#CC(Br)(Br)Br

>  <STRUCTURE_Parent_SMILES>
N#CC(Br)(Br)Br

>  <STRUCTURE_InChI>
InChI=1/C2Br3N/c3-2(4,5)1-6

>  <STRUCTURE_InChIKey>
WDNIHYDTZZOFLR-UHFFFAOYAF

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Halonitriles

>  <ActivityScore_DBPCAN>
30

>  <ActivityOutcome_DBPCAN>
active

>  <ActivityConcernLevel_Carcinogenicity>
Low-Moderate

>  <ActivityConcernLevel_Rationale>
This compound is structurally related to trichloroacetonitrile, with bromine expected to be a better leaving group than chlorine.  

>  <ActivityConcernLevel_RationaleSource>
EHP Table 7

>  <Analog_ChemicalName>
trichloroacetonitrile

>  <Analog_CASRN>
545-06-2

>  <Analog_SMILES>
N#CC(Cl)(Cl)Cl

$$$$

  7  6  0  0  0  0  0  0  0  0  1 V2000
    0.0000   -1.9956    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.3304   -1.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6608   -1.9956    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.3304   -3.3260    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.3304   -0.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1796    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4812    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <DSSTox_RID>
21670

>  <DSSTox_CID>
1670

>  <DSSTox_Generic_SID>
21670

>  <DSSTox_FileID>
189_DBPCAN_v4b

>  <STRUCTURE_Formula>
C2HBr4Cl

>  <STRUCTURE_MolecularWeight>
380.0989

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
1,1,1-Tribromo-2-bromo-2-chloroethane

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1,1,1,2-tetrabromo-2-chloroethane

>  <STRUCTURE_SMILES>
BrC(Br)(Br)C(Cl)Br

>  <STRUCTURE_Parent_SMILES>
BrC(Br)(Br)C(Cl)Br

>  <STRUCTURE_InChI>
InChI=1/C2HBr4Cl/c3-1(7)2(4,5)6/h1H

>  <STRUCTURE_InChIKey>
XYIRCCZRZGAHIH-UHFFFAOYAK

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Haloalkanes and haloalkenes

>  <ActivityScore_DBPCAN>
50

>  <ActivityOutcome_DBPCAN>
active

>  <ActivityConcernLevel_Carcinogenicity>
Moderate

>  <ActivityConcernLevel_Rationale>
Structural analogy to pentachloroethane, which is a mouse carcinogen (47), and 1,1,2,2-tetra-bromoethane, which is hepatoxic.

>  <ActivityConcernLevel_RationaleSource>
EHP Table 6

>  <Analog_ChemicalName>
pentachloroethane

>  <Analog_CASRN>
76-01-7

>  <Analog_SMILES>
ClC(Cl)(Cl)C(Cl)Cl

$$$$

  7  6  0  0  0  0  0  0  0  0  1 V2000
    0.0000   -1.9956    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3304   -1.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6608   -1.9956    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3304   -3.3260    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3304   -0.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1796    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4812    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
>  <DSSTox_RID>
21671

>  <DSSTox_CID>
1671

>  <DSSTox_Generic_SID>
21671

>  <DSSTox_FileID>
190_DBPCAN_v4b

>  <STRUCTURE_Formula>
C2H2Cl3NO

>  <STRUCTURE_MolecularWeight>
162.4029

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
2,2,2-Trichloroacetamide

>  <TestSubstance_CASRN>
594-65-0

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2,2,2-trichloroacetamide

>  <STRUCTURE_SMILES>
ClC(Cl)(Cl)C(N)=O

>  <STRUCTURE_Parent_SMILES>
ClC(Cl)(Cl)C(N)=O

>  <STRUCTURE_InChI>
InChI=1/C2H2Cl3NO/c3-2(4,5)1(6)7/h(H2,6,7)/f/h6H2

>  <STRUCTURE_InChIKey>
UPQQXPKAYZYUKO-MDVJYLRGCY

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Haloamines and haloamides

>  <ActivityScore_DBPCAN>
10

>  <ActivityOutcome_DBPCAN>
inconclusive

>  <ActivityConcernLevel_Carcinogenicity>
Marginal

>  <ActivityConcernLevel_Rationale>
Structural analogy to trichloroacetic acid which is a weak mouse liver carcinogen.

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Analog_ChemicalName>
trichloroacetic acid

>  <Analog_CASRN>
76-03-9

>  <Analog_SMILES>
ClC(Cl)(Cl)C(=O)O

$$$$

  6  5  0  0  0  0  0  0  0  0  1 V2000
    0.0000   -2.6608    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3284   -2.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6608   -2.6608    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3284   -3.9892    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3284   -1.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3284    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  3  0  0  0  0
M  END
>  <DSSTox_RID>
21672

>  <DSSTox_CID>
1672

>  <DSSTox_Generic_SID>
21672

>  <DSSTox_FileID>
191_DBPCAN_v4b

>  <STRUCTURE_Formula>
C2Cl3N

>  <STRUCTURE_MolecularWeight>
144.3871

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Trichloroacetonitrile

>  <TestSubstance_CASRN>
545-06-2

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
trichloroacetonitrile

>  <STRUCTURE_SMILES>
ClC(Cl)(Cl)C#N

>  <STRUCTURE_Parent_SMILES>
ClC(Cl)(Cl)C#N

>  <STRUCTURE_InChI>
InChI=1/C2Cl3N/c3-2(4,5)1-6

>  <STRUCTURE_InChIKey>
DRUIESSIVFYOMK-UHFFFAOYAZ

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Halonitriles

>  <ActivityScore_DBPCAN>
30

>  <ActivityOutcome_DBPCAN>
active

>  <ActivityConcernLevel_Carcinogenicity>
Low-Moderate

>  <ActivityConcernLevel_Rationale>
This compound is positive in skin tumor initiation and lung adenoma assays (80,81) but has mixed genotoxicity data (69,83,84).

>  <ActivityConcernLevel_RationaleSource>
EHP Table 7

>  <Note_DBPCAN>
National Occurrence Data chemical list provided in Table 1 of Main Citation

$$$$

  8  7  0  0  0  0  0  0  0  0  1 V2000
    0.1781   -3.3249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300   -2.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4819   -3.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6338   -2.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300   -1.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3300    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3300    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6599   -1.3300    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <DSSTox_RID>
21673

>  <DSSTox_CID>
1673

>  <DSSTox_Generic_SID>
21673

>  <DSSTox_FileID>
192_DBPCAN_v4b

>  <STRUCTURE_Formula>
C4H5Cl3O

>  <STRUCTURE_MolecularWeight>
175.4419

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
1,1,1-Trichloro-2-butanone

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1,1,1-trichlorobutan-2-one

>  <STRUCTURE_SMILES>
O=C(CC)C(Cl)(Cl)Cl

>  <STRUCTURE_Parent_SMILES>
O=C(CC)C(Cl)(Cl)Cl

>  <STRUCTURE_InChI>
InChI=1/C4H5Cl3O/c1-2-3(8)4(5,6)7/h2H2,1H3

>  <STRUCTURE_InChIKey>
ZJYIVQQAVUHTJE-UHFFFAOYAK

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Haloketones

>  <ActivityScore_DBPCAN>
30

>  <ActivityOutcome_DBPCAN>
active

>  <ActivityConcernLevel_Carcinogenicity>
Low-Moderate

>  <ActivityConcernLevel_Rationale>
Structural analogy to 1,1,1-trichloropropanone.  The chlorines at the trisubstituted terminus are expected to be marginally active.  Concern level at low end of LM.  

>  <ActivityConcernLevel_RationaleSource>
EHP Table 9

>  <Analog_ChemicalName>
1,1,1-trichloropropanone

>  <Analog_CASRN>
NOCAS

>  <Analog_SMILES>
ClC(Cl)(Cl)C(=O)C

$$$$

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    1.3316    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9951   -1.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6586   -2.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9903   -2.3038    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9951   -3.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6586   -4.6077    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6635   -3.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3038    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <DSSTox_RID>
21674

>  <DSSTox_CID>
1674

>  <DSSTox_Generic_SID>
21674

>  <DSSTox_FileID>
193_DBPCAN_v4b

>  <STRUCTURE_Formula>
C4H2Cl3N

>  <STRUCTURE_MolecularWeight>
170.4255

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
cis-2,3,4-Trichloro-2-butenenitrile

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(2Z)-2,3,4-trichlorobut-2-enenitrile

>  <STRUCTURE_SMILES>
N#C/C(Cl)=C(/Cl)CCl

>  <STRUCTURE_Parent_SMILES>
N#C/C(Cl)=C(/Cl)CCl

>  <STRUCTURE_InChI>
InChI=1/C4H2Cl3N/c5-1-3(6)4(7)2-8/h1H2/b4-3-

>  <STRUCTURE_InChIKey>
PZPDGUVXHDIZCW-ARJAWSKDBK

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Halonitriles

>  <ActivityScore_DBPCAN>
50

>  <ActivityOutcome_DBPCAN>
active

>  <ActivityConcernLevel_Carcinogenicity>
Moderate

>  <ActivityConcernLevel_Rationale>
This compound is a substituted acrylonitrile, a probable human carcinogen (79).  Although the substitutions may reduce potential to undergo Michael addition or epoxidation, the terminal active chlorine may provide additional genotoxic potential.

>  <ActivityConcernLevel_RationaleSource>
EHP Table 7

>  <Note_DBPCAN>
same 2D structure trans isomer, stereochem

$$$$

  8  7  0  0  0  0  0  0  0  0  1 V2000
    0.6632    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3310   -1.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9942   -2.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3251   -2.3027    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3310   -3.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9942   -4.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.4541    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3251   -4.6054    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <DSSTox_RID>
21675

>  <DSSTox_CID>
1675

>  <DSSTox_Generic_SID>
21675

>  <DSSTox_FileID>
194_DBPCAN_v4b

>  <STRUCTURE_Formula>
C4H2Cl3N

>  <STRUCTURE_MolecularWeight>
170.4255

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
trans-2,3,4-Trichloro-2-butenenitrile

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(2E)-2,3,4-trichlorobut-2-enenitrile

>  <STRUCTURE_SMILES>
N#C/C(Cl)=C(/CCl)Cl

>  <STRUCTURE_Parent_SMILES>
N#C/C(Cl)=C(/CCl)Cl

>  <STRUCTURE_InChI>
InChI=1/C4H2Cl3N/c5-1-3(6)4(7)2-8/h1H2/b4-3+

>  <STRUCTURE_InChIKey>
PZPDGUVXHDIZCW-ONEGZZNKBZ

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Halonitriles

>  <ActivityScore_DBPCAN>
50

>  <ActivityOutcome_DBPCAN>
active

>  <ActivityConcernLevel_Carcinogenicity>
Moderate

>  <ActivityConcernLevel_Rationale>
This compound is a substituted acrylinitrile, a known rodent carcinogen (79).  Although the substitutions may reduce potential to undergo Michael addition or epoxidation, the terminal active chlorine may provide additional genotoxic potential.

>  <ActivityConcernLevel_RationaleSource>
EHP Table 7

>  <Note_DBPCAN>
same 2D structure cis isomer, stereochem

$$$$

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    2.2120   -3.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3207   -2.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.5030    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9857   -1.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4454    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2880   -1.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6180   -1.4916    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4266   -0.1662    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4266   -2.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5811   -3.4774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <DSSTox_RID>
21676

>  <DSSTox_CID>
1676

>  <DSSTox_Generic_SID>
21676

>  <DSSTox_FileID>
195_DBPCAN_v4b

>  <STRUCTURE_Formula>
C5HCl3O2

>  <STRUCTURE_MolecularWeight>
199.4207

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
2,2,4-Trichloro-1,3-cyclopentenedione

>  <TestSubstance_CASRN>
88552-47-0

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2,2,4-trichlorocyclopent-4-ene-1,3-dione

>  <STRUCTURE_SMILES>
C1=C(Cl)C(=O)C(Cl)(Cl)C1(=O)

>  <STRUCTURE_Parent_SMILES>
C1=C(Cl)C(=O)C(Cl)(Cl)C1(=O)

>  <STRUCTURE_InChI>
InChI=1/C5HCl3O2/c6-2-1-3(9)5(7,8)4(2)10/h1H

>  <STRUCTURE_InChIKey>
HJGISOWGZTZMOJ-UHFFFAOYAV

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Haloketones

>  <ActivityScore_DBPCAN>
30

>  <ActivityOutcome_DBPCAN>
active

>  <ActivityConcernLevel_Carcinogenicity>
Low-Moderate

>  <ActivityConcernLevel_Rationale>
This compound is an alpha, beta-unsaturated ketone with at least one beta-position available for Michael addition.  The pentenedione chlorines at 2-position may be somewhat active. Concern level at low end of LM.

>  <ActivityConcernLevel_RationaleSource>
EHP Table 9

$$$$

  7  6  0  0  0  0  0  0  0  0  1 V2000
    1.1503    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1503   -1.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3040   -1.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9672   -0.8428    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6373   -3.1469    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4543   -2.6598    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
M  END
>  <DSSTox_RID>
21677

>  <DSSTox_CID>
1677

>  <DSSTox_Generic_SID>
21677

>  <DSSTox_FileID>
196_DBPCAN_v4b

>  <STRUCTURE_Formula>
C4H5Cl3

>  <STRUCTURE_MolecularWeight>
159.4415

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
3,3,3-Trichloro-2-methyl-1-propene

>  <TestSubstance_CASRN>
4749-27-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
3,3,3-trichloro-2-methylprop-1-ene

>  <STRUCTURE_SMILES>
ClC(Cl)(Cl)C(C)=C

>  <STRUCTURE_Parent_SMILES>
ClC(Cl)(Cl)C(C)=C

>  <STRUCTURE_InChI>
InChI=1/C4H5Cl3/c1-3(2)4(5,6)7/h1H2,2H3

>  <STRUCTURE_InChIKey>
AIZNASPCDNJRSP-UHFFFAOYAV

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Haloalkanes and haloalkenes

>  <ActivityScore_DBPCAN>
30

>  <ActivityOutcome_DBPCAN>
active

>  <ActivityConcernLevel_Carcinogenicity>
Low-Moderate

>  <ActivityConcernLevel_Rationale>
Structural analogy to 1,3-dichloropropene, which is a mouse carcinogen (47) but not as favorable because of steric hindrance by methyl and marginally active trichloro group.  

>  <ActivityConcernLevel_RationaleSource>
EHP Table 6

>  <Analog_ChemicalName>
1,3-dichloropropene

>  <Analog_CASRN>
542-75-6

>  <Analog_SMILES>
ClCC=CCl

>  <Note_DBPCAN>
structure modified v4b

$$$$

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    4.6074    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6074   -1.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7540   -1.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4241   -0.8427    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9076   -2.6594    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0909   -3.1430    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4538   -1.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3002   -1.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1536   -1.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1536   -3.3225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
>  <DSSTox_RID>
21678

>  <DSSTox_CID>
1678

>  <DSSTox_Generic_SID>
21678

>  <DSSTox_FileID>
197_DBPCAN_v4b

>  <STRUCTURE_Formula>
C5H5Cl3O3

>  <STRUCTURE_MolecularWeight>
219.4517

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
5,5,5-Trichloro-4-oxopentanoic acid

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
5,5,5-trichloro-4-oxopentanoic acid

>  <STRUCTURE_SMILES>
O=C(C(Cl)(Cl)Cl)CCC(O)=O

>  <STRUCTURE_Parent_SMILES>
O=C(C(Cl)(Cl)Cl)CCC(O)=O

>  <STRUCTURE_InChI>
InChI=1/C5H5Cl3O3/c6-5(7,8)3(9)1-2-4(10)11/h1-2H2,(H,10,11)/f/h10H

>  <STRUCTURE_InChIKey>
CQKIKRVNPZYPRV-KZFATGLACT

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Haloacids

>  <ActivityScore_DBPCAN>
10

>  <ActivityOutcome_DBPCAN>
inconclusive

>  <ActivityConcernLevel_Carcinogenicity>
Marginal

>  <ActivityConcernLevel_Rationale>
The chlorine in this compound is only somewhat active.

>  <ActivityConcernLevel_RationaleSource>
author communication

$$$$

  7  6  0  0  0  0  0  0  0  0  1 V2000
    0.1796    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3304   -0.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3304   -1.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6608   -1.9956    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3304   -3.3260    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9956    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4812    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
M  END
>  <DSSTox_RID>
21679

>  <DSSTox_CID>
1679

>  <DSSTox_Generic_SID>
21679

>  <DSSTox_FileID>
198_DBPCAN_v4b

>  <STRUCTURE_Formula>
C3H3Cl3O

>  <STRUCTURE_MolecularWeight>
161.4151

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
1,1,1-Trichloropropanone

>  <TestSubstance_CASRN>
918-00-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1,1,1-trichloroacetone

>  <STRUCTURE_SMILES>
CC(C(Cl)(Cl)Cl)=O

>  <STRUCTURE_Parent_SMILES>
CC(C(Cl)(Cl)Cl)=O

>  <STRUCTURE_InChI>
InChI=1/C3H3Cl3O/c1-2(7)3(4,5)6/h1H3

>  <STRUCTURE_InChIKey>
SMZHKGXSEAGRTI-UHFFFAOYAQ

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Haloketones

>  <ActivityScore_DBPCAN>
30

>  <ActivityOutcome_DBPCAN>
active

>  <ActivityConcernLevel_Carcinogenicity>
Low-Moderate

>  <ActivityConcernLevel_Rationale>
The chlorines at the trisubstituted terminus are only marginally active.  Negative skin tumor initiator (63).  Weak or mixed genotoxicity (w+SOS, w+Ames, -newt micronucleus) data (48, 86). Concern level at low end of LM.

>  <ActivityConcernLevel_RationaleSource>
EHP Table 9

>  <Note_DBPCAN>
1,1,1-Trichloroacetone

$$$$

  7  6  0  0  0  0  0  0  0  0  1 V2000
    0.0000   -2.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3306   -2.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941   -1.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3247   -1.1508    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3306    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9941   -3.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3247   -3.4560    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <DSSTox_RID>
21680

>  <DSSTox_CID>
1680

>  <DSSTox_Generic_SID>
21680

>  <DSSTox_FileID>
199_DBPCAN_v4b

>  <STRUCTURE_Formula>
C3H3Cl3O

>  <STRUCTURE_MolecularWeight>
161.4151

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
1,1,3-Trichloropropanone

>  <TestSubstance_CASRN>
921-03-9

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1,1,3-trichloroacetone

>  <STRUCTURE_SMILES>
O=C(C(Cl)Cl)CCl

>  <STRUCTURE_Parent_SMILES>
O=C(C(Cl)Cl)CCl

>  <STRUCTURE_InChI>
InChI=1/C3H3Cl3O/c4-1-2(7)3(5)6/h3H,1H2

>  <STRUCTURE_InChIKey>
ZWILTCXCTVMANU-UHFFFAOYAW

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Haloketones

>  <ActivityScore_DBPCAN>
50

>  <ActivityOutcome_DBPCAN>
active

>  <ActivityConcernLevel_Carcinogenicity>
Moderate

>  <ActivityConcernLevel_Rationale>
This compound is a potential cross-linking agent.  Negative skin tumor initiator (63) but consistently positive genotoxicity data (48,86).  Concern level at the low end of M.  

>  <ActivityConcernLevel_RationaleSource>
EHP Table 9

>  <Note_DBPCAN>
1,1,3-Trichloroacetone

$$$$

  7  6  0  0  0  0  0  0  0  0  1 V2000
    3.4545   -1.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3030   -1.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3030    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6060   -1.3311    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4545   -3.3255    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1515   -1.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  3  0  0  0  0
M  END
>  <DSSTox_RID>
21681

>  <DSSTox_CID>
1681

>  <DSSTox_Generic_SID>
21681

>  <DSSTox_FileID>
200_DBPCAN_v4b

>  <STRUCTURE_Formula>
C3Cl3N

>  <STRUCTURE_MolecularWeight>
156.3987

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Trichloropropenenitrile

>  <TestSubstance_CASRN>
16212-28-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2,3,3-trichloroacrylonitrile

>  <STRUCTURE_SMILES>
C(=C(Cl)C#N)(Cl)Cl

>  <STRUCTURE_Parent_SMILES>
C(=C(Cl)C#N)(Cl)Cl

>  <STRUCTURE_InChI>
InChI=1/C3Cl3N/c4-2(1-7)3(5)6

>  <STRUCTURE_InChIKey>
RIMSDWNIRWMXBC-UHFFFAOYAP

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Halonitriles

>  <ActivityScore_DBPCAN>
50

>  <ActivityOutcome_DBPCAN>
active

>  <ActivityConcernLevel_Carcinogenicity>
Moderate

>  <ActivityConcernLevel_Rationale>
Compound is substituted acrylonitrile, a probable human carcinogen (79), but chlorines may reduce potential for Michael addition or epoxidation.  Because cyano group can act as pseudo halogen, analog is tetrachloroethylene, a rodent carcinogen (47).

>  <ActivityConcernLevel_RationaleSource>
EHP Table 7

>  <Note_DBPCAN>
Rationale condensed

$$$$

 14 13  0  0  0  0  0  0  0  0  1 V2000
    0.0000   -0.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1556    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3113   -0.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4669    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6225   -0.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7782    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338   -0.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2301   -0.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3857    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5413   -0.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6969    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8526   -0.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0082    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
>  <DSSTox_RID>
21682

>  <DSSTox_CID>
1682

>  <DSSTox_Generic_SID>
21682

>  <DSSTox_FileID>
201_DBPCAN_v4b

>  <STRUCTURE_Formula>
C13H26O

>  <STRUCTURE_MolecularWeight>
198.3478

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Tridecanal

>  <TestSubstance_CASRN>
10486-19-8

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
tridecanal

>  <STRUCTURE_SMILES>
CCCCCCCCCCCCC=O

>  <STRUCTURE_Parent_SMILES>
CCCCCCCCCCCCC=O

>  <STRUCTURE_InChI>
InChI=1/C13H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h13H,2-12H2,1H3

>  <STRUCTURE_InChIKey>
BGEHHAVMRVXCGR-UHFFFAOYAF

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated aldehydes

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Medium to high MW saturated aldehydes are of low concern via drinking water due to rapid oxidation to relatively innocuous acids.

>  <ActivityConcernLevel_RationaleSource>
author communication

$$$$

 17 16  0  0  0  0  0  0  0  0  1 V2000
   12.6895    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8445   -0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9994    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8445   -1.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6895   -2.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5346   -1.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3796   -2.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2246   -1.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0697   -2.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9297   -1.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7748   -2.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6198   -1.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4649   -2.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3099   -1.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550   -2.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550   -3.9898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <DSSTox_RID>
21683

>  <DSSTox_CID>
1683

>  <DSSTox_Generic_SID>
21683

>  <DSSTox_FileID>
202_DBPCAN_v4b

>  <STRUCTURE_Formula>
C13H24O4

>  <STRUCTURE_MolecularWeight>
244.3302

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Tridecanedioic acid

>  <TestSubstance_CASRN>
505-52-2

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
tridecanedioic acid

>  <STRUCTURE_SMILES>
O=C(O)CCCCCCCCCCCC(O)=O

>  <STRUCTURE_Parent_SMILES>
O=C(O)CCCCCCCCCCCC(O)=O

>  <STRUCTURE_InChI>
InChI=1/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17)/f/h14,16H

>  <STRUCTURE_InChIKey>
DXNCZXXFRKPEPY-VTORVXMGCY

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated acids

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Dicarboxylic acids not generally associated with carcinogenicity.  

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Note_DBPCAN>
1,11-Undecanedicarboxylic acid; Brassylic acid

$$$$

 15 14  0  0  0  0  0  0  0  0  1 V2000
   11.5167    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6781   -0.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8256    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6781   -1.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5167   -2.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3692   -1.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2217   -2.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0603   -1.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9128   -2.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7653   -1.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6039   -2.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4564   -1.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3089   -2.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1475   -1.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <DSSTox_RID>
21684

>  <DSSTox_CID>
1684

>  <DSSTox_Generic_SID>
21684

>  <DSSTox_FileID>
203_DBPCAN_v4b

>  <STRUCTURE_Formula>
C13H26O2

>  <STRUCTURE_MolecularWeight>
214.3472

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Tridecanoic acid

>  <TestSubstance_CASRN>
638-53-9

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
tridecanoic acid

>  <STRUCTURE_SMILES>
O=C(O)CCCCCCCCCCCC

>  <STRUCTURE_Parent_SMILES>
O=C(O)CCCCCCCCCCCC

>  <STRUCTURE_InChI>
InChI=1/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15)/f/h14H

>  <STRUCTURE_InChIKey>
SZHOJFHSIKHZHA-YHMJCDSICQ

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated acids

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Straight chain monocarboxylic acids not generally associated with carcinogenicity.  Many even numbered chain carboxylic acids are natural products/ metabolites/ nutrients; some carboxylic acids are FDA food additives/ FDA GRAS/ FDA synthetic flavorings.

>  <ActivityConcernLevel_RationaleSource>
author communication

$$$$

 11 11  0  0  0  0  0  0  0  0  1 V2000
    2.4631   -5.3199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631   -3.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3087   -3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8565   -4.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3087   -1.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6122   -3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7667   -3.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6122   -1.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631   -1.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
>  <DSSTox_RID>
21685

>  <DSSTox_CID>
1685

>  <DSSTox_Generic_SID>
21685

>  <DSSTox_FileID>
204_DBPCAN_v4b

>  <STRUCTURE_Formula>
C9H12O2

>  <STRUCTURE_MolecularWeight>
152.1926

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
2,6,6-Trimethyl-2-cyclohexene-1,4-dione

>  <TestSubstance_CASRN>
1125-21-9

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2,6,6-trimethylcyclohex-2-ene-1,4-dione

>  <STRUCTURE_SMILES>
O=C(C(C)(C)C1)C(C)=CC1=O

>  <STRUCTURE_Parent_SMILES>
O=C(C(C)(C)C1)C(C)=CC1=O

>  <STRUCTURE_InChI>
InChI=1/C9H12O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4H,5H2,1-3H3

>  <STRUCTURE_InChIKey>
AYJXHIDNNLJQDT-UHFFFAOYAJ

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated ketones

>  <ActivityScore_DBPCAN>
10

>  <ActivityOutcome_DBPCAN>
inconclusive

>  <ActivityConcernLevel_Carcinogenicity>
Marginal

>  <ActivityConcernLevel_Rationale>
alpha,beta-unsaturated ketone, however carcinogenicity may be limited because of sterics around the double bond.

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Note_DBPCAN>
4-Oxiosophrone

$$$$

  9  9  0  0  0  0  0  0  0  0  1 V2000
    3.3757   -3.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1116   -3.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6996   -4.6820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3297   -2.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1116   -1.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6996    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3757   -1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4526   -0.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <DSSTox_RID>
21686

>  <DSSTox_CID>
1686

>  <DSSTox_Generic_SID>
21686

>  <DSSTox_FileID>
205_DBPCAN_v4b

>  <STRUCTURE_Formula>
C8H12O

>  <STRUCTURE_MolecularWeight>
124.1822

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
2,3,4-Trimethylcyclopent-2-en-1-one

>  <TestSubstance_CASRN>
28790-86-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2,3,4-trimethylcyclopent-2-en-1-one

>  <STRUCTURE_SMILES>
C1C(=O)C(C)=C(C)C1(C)

>  <STRUCTURE_Parent_SMILES>
C1C(=O)C(C)=C(C)C1(C)

>  <STRUCTURE_InChI>
InChI=1/C8H12O/c1-5-4-8(9)7(3)6(5)2/h5H,4H2,1-3H3

>  <STRUCTURE_InChIKey>
QJQNTXCURBPBOK-UHFFFAOYAN

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated ketones

>  <ActivityScore_DBPCAN>
10

>  <ActivityOutcome_DBPCAN>
inconclusive

>  <ActivityConcernLevel_Carcinogenicity>
Marginal

>  <ActivityConcernLevel_Rationale>
alpha,beta-unsaturated ketone, however carcinogenicity may be limited because of sterics around the double bond.

>  <ActivityConcernLevel_RationaleSource>
author communication

$$$$

 12 13  0  0  0  0  0  0  0  0  1 V2000
    2.3015   -3.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1579   -4.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4498   -4.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1531   -2.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1531   -1.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3015   -0.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4546    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4546   -1.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7847   -1.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4546   -2.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077   -3.3254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
>  <DSSTox_RID>
21687

>  <DSSTox_CID>
1687

>  <DSSTox_Generic_SID>
21687

>  <DSSTox_FileID>
206_DBPCAN_v4b

>  <STRUCTURE_Formula>
C9H12O3

>  <STRUCTURE_MolecularWeight>
168.192

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
1,3,3-Trimethyl-7-oxabicyclo-[4.1.0]-heptane-2,5-dione

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptane-2,5-dione

>  <STRUCTURE_SMILES>
C1(C)(C)CC(=O)C2OC2(C)C1(=O)

>  <STRUCTURE_Parent_SMILES>
C1(C)(C)CC(=O)C2OC2(C)C1(=O)

>  <STRUCTURE_InChI>
InChI=1/C9H12O3/c1-8(2)4-5(10)6-9(3,12-6)7(8)11/h6H,4H2,1-3H3

>  <STRUCTURE_InChIKey>
VOFRQXZPJRQJIW-UHFFFAOYAA

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated ketones

>  <ActivityScore_DBPCAN>
10

>  <ActivityOutcome_DBPCAN>
inconclusive

>  <ActivityConcernLevel_Carcinogenicity>
Marginal

>  <ActivityConcernLevel_Rationale>
This sterically hindered cyclic epoxide is unlikely to be of significant cancer hazard.

>  <ActivityConcernLevel_RationaleSource>
author communication

$$$$

 12 11  0  0  0  0  0  0  0  0  1 V2000
   12.6993    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5436   -0.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3880    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2324   -0.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0767    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9211   -0.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7782    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6225   -0.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4669    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3113   -0.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1556    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
>  <DSSTox_RID>
21688

>  <DSSTox_CID>
1688

>  <DSSTox_Generic_SID>
21688

>  <DSSTox_FileID>
207_DBPCAN_v4b

>  <STRUCTURE_Formula>
C11H22O

>  <STRUCTURE_MolecularWeight>
170.2942

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Undecanal

>  <TestSubstance_CASRN>
112-44-7

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
undecanal

>  <STRUCTURE_SMILES>
CCCCCCCCCCC=O

>  <STRUCTURE_Parent_SMILES>
CCCCCCCCCCC=O

>  <STRUCTURE_InChI>
InChI=1/C11H22O/c1-2-3-4-5-6-7-8-9-10-11-12/h11H,2-10H2,1H3

>  <STRUCTURE_InChIKey>
KMPQYAYAQWNLME-UHFFFAOYAE

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated aldehydes

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Saturated aldehydes of low concern via drinking water.

>  <ActivityConcernLevel_RationaleSource>
author communication

>  <Note_DBPCAN>
Undecylic aldehyde

$$$$

 11 10  0  0  0  0  0  0  0  0  1 V2000
    0.0000   -0.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1505    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3010   -0.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4515    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6020   -0.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7525    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9029   -0.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0534    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2039   -0.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3544    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5049   -0.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <DSSTox_RID>
21689

>  <DSSTox_CID>
1689

>  <DSSTox_Generic_SID>
21689

>  <DSSTox_FileID>
208_DBPCAN_v4b

>  <STRUCTURE_Formula>
C11H24

>  <STRUCTURE_MolecularWeight>
156.3083

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Undecane

>  <TestSubstance_CASRN>
1120-21-4

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
undecane

>  <STRUCTURE_SMILES>
CCCCCCCCCCC

>  <STRUCTURE_Parent_SMILES>
CCCCCCCCCCC

>  <STRUCTURE_InChI>
InChI=1/C11H24/c1-3-5-7-9-11-10-8-6-4-2/h3-11H2,1-2H3

>  <STRUCTURE_InChIKey>
RSJKGSCJYJTIGS-UHFFFAOYAC

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Other nonhalogenated organics

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Hydrophobic saturated hydrocarbon.

>  <ActivityConcernLevel_RationaleSource>
author communication

$$$$

 13 12  0  0  0  0  0  0  0  0  1 V2000
    9.2079    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3589   -0.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5099    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3589   -1.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2079   -2.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0569   -1.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9059   -2.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550   -1.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6040   -2.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4530   -1.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3020   -2.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1510   -1.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <DSSTox_RID>
21690

>  <DSSTox_CID>
1690

>  <DSSTox_Generic_SID>
21690

>  <DSSTox_FileID>
209_DBPCAN_v4b

>  <STRUCTURE_Formula>
C11H22O2

>  <STRUCTURE_MolecularWeight>
186.2936

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Undecanoic acid

>  <TestSubstance_CASRN>
112-37-8

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
undecanoic acid

>  <STRUCTURE_SMILES>
O=C(O)CCCCCCCCCC

>  <STRUCTURE_Parent_SMILES>
O=C(O)CCCCCCCCCC

>  <STRUCTURE_InChI>
InChI=1/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)/f/h12H

>  <STRUCTURE_InChIKey>
ZDPHROOEEOARMN-XWKXFZRBCK

>  <StudyType>
SAR Prediction

>  <Endpoint>
Carcinogenicity

>  <ChemClass_DBP>
Nonhalogenated acids

>  <ActivityScore_DBPCAN>
0

>  <ActivityOutcome_DBPCAN>
inactive

>  <ActivityConcernLevel_Carcinogenicity>
Low

>  <ActivityConcernLevel_Rationale>
Straight chain monocarboxylic acids not generally associated with carcinogenicity.  Many even numbered chain carboxylic acids are natural products/ metabolites/ nutrients; some carboxylic acids are FDA food additives/ FDA GRAS/ FDA synthetic flavorings.

>  <ActivityConcernLevel_RationaleSource>
author communication

$$$$