Datasets:
ChemID stringlengths 6 6 | CAS stringlengths 7 34 | Original_SMILES stringlengths 2 64 | preferred_name stringlengths 0 102 | dsstox_substance_id stringlengths 13 55 | dsstox_compound_id stringlengths 9 59 | qc_level stringclasses 6
values | Canonical_QSARr stringlengths 2 64 | InChI_Code_QSARr stringlengths 19 149 | InChI Key_QSARr stringlengths 27 27 | Salt_Solvent stringclasses 1
value | Salt_Solvent_ID stringclasses 1
value | MPID stringlengths 6 27 | HL Reference stringlengths 7 58 | HL Temperature stringclasses 6
values | LogHL stringlengths 16 19 | Tr_1_Tst_0 stringclasses 1
value | source_sdf_record stringlengths 1 3 | SMILES_original stringlengths 2 64 | SMILES_canonical stringlengths 2 64 | structure_key stringlengths 6 68 | structure_status stringclasses 1
value | wildcard_atom_count stringclasses 1
value | source_dataset stringclasses 1
value | source_table stringclasses 1
value | source_row_first int64 1 575 | observation_count int64 1 1 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
100003 | 50-29-3 | ClC(Cl)(Cl)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1 | p,p'-DDT | DTXSID4020375 | DTXCID20375 | DSSTox_High | ClC(Cl)(Cl)C(C1C=CC(Cl)=CC=1)C1C=CC(Cl)=CC=1 | InChI=1S/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H | YVGGHNCTFXOJCH-UHFFFAOYSA-N | 0 | 102187 | ALTSCHUH,J ET AL. (1999) | 25 | -5.079876673709294 | 1 | 2 | ClC(Cl)(Cl)C(C1C=CC(Cl)=CC=1)C1C=CC(Cl)=CC=1 | Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1 | ["Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 2 | 1 | |
100009 | 51-28-5 | [O-][N+](=O)c1cc(ccc1O)[N+]([O-])=O | 2,4-Dinitrophenol | DTXSID0020523 | DTXCID80523 | DSSTox_Low | [O-][N+](=O)C1C=C(C=CC=1O)[N+]([O-])=O | InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H | UFBJCMHMOXMLKC-UHFFFAOYSA-N | 0 | 102189 | TREMP,J ET AL. (1993) | 20 | -7.065501548756431 | 1 | 4 | [O-][N+](=O)C1C=C(C=CC=1O)[N+]([O-])=O | O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1 | ["O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 4 | 1 | |
100021 | 56-23-5 | ClC(Cl)(Cl)Cl | Carbon tetrachloride | DTXSID8020250 | DTXCID20250 | DSSTox_Low | ClC(Cl)(Cl)Cl | InChI=1S/CCl4/c2-1(3,4)5 | VZGDMQKNWNREIO-UHFFFAOYSA-N | 0 | 102192 | LEIGHTON,DTJR & CALO,JM (1981) | 25 | -1.559090917934781 | 1 | 7 | ClC(Cl)(Cl)Cl | ClC(Cl)(Cl)Cl | ["ClC(Cl)(Cl)Cl"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 7 | 1 | |
100036 | 58-89-9|319-84-6|319-85-7|319-86-8 | Cl[C@@H]1[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl | Lindane|alpha-1,2,3,4,5,6-Hexachlorocyclohexane|beta-Hexachlorocyclohexane|delta-Hexachlorocyclohexane | DTXSID2020686|DTXSID2020684|DTXSID7020685|DTXSID5024134 | DTXCID40196532|DTXCID00196533|DTXCID20196535|DTXCID60196534 | DSSTox_High | ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl | InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H | JLYXXMFPNIAWKQ-UHFFFAOYSA-N | 0 | 102197|102539|102540|102541 | ALTSCHUH,J ET AL. (1999)|KUCKLICK,JR ET AL. (1991)|VP/WSOL | 25 | -5.4979486116289795 | 1 | 12 | ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl | ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl | ["ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 12 | 1 | |
100062 | 66-25-1 | CCCCCC=O | Hexanal | DTXSID2021604 | DTXCID901604 | DSSTox_Low | CCCCCC=O | InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3 | JARKCYVAAOWBJS-UHFFFAOYSA-N | 0 | 102205 | BUTTERY,RG ET AL. (1969) | 25 | -3.6716203965612624 | 1 | 20 | CCCCCC=O | CCCCCC=O | ["CCCCCC=O"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 20 | 1 | |
100065 | 67-64-1 | CC(C)=O | Acetone | DTXSID8021482 | DTXCID101482 | DSSTox_Low | CC(C)=O | InChI=1S/C3H6O/c1-3(2)4/h1-2H3 | CSCPPACGZOOCGX-UHFFFAOYSA-N | 0 | 102208 | BENKELBERG,HJ ET AL. (1995) | 25 | -4.455931955649741 | 1 | 23 | CC(C)=O | CC(C)=O | ["CC(C)=O"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 23 | 1 | |
100082 | 74-83-9 | CBr | Methyl bromide | DTXSID8020832 | DTXCID00832 | DSSTox_Low | CBr | InChI=1S/CH3Br/c1-2/h1H3 | GZUXJHMPEANEGY-UHFFFAOYSA-N | 0 | 102222 | YATES,SR & GAN,J (1998) | 25 | -2.134303940083928 | 1 | 36 | CBr | CBr | ["CBr"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 36 | 1 | |
100091 | 74-95-3 | BrCBr | Dibromomethane | DTXSID4021557 | DTXCID401557 | DSSTox_Low | BrCBr | InChI=1S/CH2Br2/c2-1-3/h1H2 | FJBFPHVGVWTDIP-UHFFFAOYSA-N | 0 | 102228 | MOORE,RM ET AL. (1995) | 20 | -3.0851281824599472 | 1 | 42 | BrCBr | BrCBr | ["BrCBr"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 42 | 1 | |
100102 | 75-08-1 | CCS | Ethanethiol | DTXSID9026394 | DTXCID506394 | DSSTox_Low | CCS | InChI=1S/C2H6S/c1-2-3/h3H,2H2,1H3 | DNJIEGIFACGWOD-UHFFFAOYSA-N | 0 | 102234 | VITENBERG,AG ET AL. (1975) | 20 | -2.343901797987166 | 1 | 48 | CCS | CCS | ["CCS"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 48 | 1 | |
100135 | 75-72-9 | FC(F)(F)Cl | Chlorotrifluoromethane | DTXSID4052500 | DTXCID8031073 | DSSTox_Low | FC(F)(F)Cl | InChI=1S/CClF3/c2-1(3,4)5 | AFYPFACVUDMOHA-UHFFFAOYSA-N | 0 | 102255 | PARK,T ET AL. (1982) | 25 | 0.13987908640123634 | 1 | 69 | FC(F)(F)Cl | FC(F)(F)Cl | ["FC(F)(F)Cl"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 69 | 1 | |
100141 | 75-87-6 | O=CC(Cl)(Cl)Cl | Chloral | DTXSID7024744 | DTXCID604744 | DSSTox_Low | O=CC(Cl)(Cl)Cl | InChI=1S/C2HCl3O/c3-2(4,5)1-6/h1H | HFFLGKNGCAIQMO-UHFFFAOYSA-N | 0 | 102258 | BETTERTON,EA & HOFFMAN,MR (1988) | 25 | -8.536107011014087 | 1 | 71 | O=CC(Cl)(Cl)Cl | O=CC(Cl)(Cl)Cl | ["O=CC(Cl)(Cl)Cl"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 71 | 1 | |
100143 | 75-96-7 | OC(=O)C(Br)(Br)Br | Tribromoacetic acid | DTXSID6021668 | DTXCID301668 | DSSTox_Low | OC(=O)C(Br)(Br)Br | InChI=1S/C2HBr3O2/c3-2(4,5)1(6)7/h(H,6,7) | QIONYIKHPASLHO-UHFFFAOYSA-N | 0 | 102260 | BOWDEN,DJ ET AL. (1998A) | 25 | -8.476253533188434 | 1 | 72 | OC(=O)C(Br)(Br)Br | O=C(O)C(Br)(Br)Br | ["O=C(O)C(Br)(Br)Br"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 72 | 1 | |
100177 | 78-48-8 | CCCCSP(=O)(SCCCC)SCCCC | Tribufos | DTXSID1024174 | DTXCID304174 | DSSTox_Low | CCCCSP(=O)(SCCCC)SCCCC | InChI=1S/C12H27OPS3/c1-4-7-10-15-14(13,16-11-8-5-2)17-12-9-6-3/h4-12H2,1-3H3 | ZOKXUAHZSKEQSS-UHFFFAOYSA-N | 0 | 102273 | FENDINGER,NJ & GLOTFELTY,DE (1990) | 25 | -6.53165266958783 | 1 | 82 | CCCCSP(=O)(SCCCC)SCCCC | CCCCSP(=O)(SCCCC)SCCCC | ["CCCCSP(=O)(SCCCC)SCCCC"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 82 | 1 | |
100188 | 78-85-3 | CC(=C)C=O | Methacrylaldehyde | DTXSID0052540 | DTXCID7031113 | DSSTox_Low | CC(=C)C=O | InChI=1S/C4H6O/c1-4(2)3-5/h3H,1H2,2H3 | STNJBCKSHOAVAJ-UHFFFAOYSA-N | 0 | 102276 | ALLEN,JM ET AL. (1997) | 25 | -3.6345120151091024 | 1 | 85 | CC(=C)C=O | C=C(C)C=O | ["C=C(C)C=O"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 85 | 1 | |
100189 | 78-86-4 | CCC(C)Cl | 2-Chlorobutane | DTXSID9023966 | DTXCID303966 | DSSTox_Low | CCC(C)Cl | InChI=1S/C4H9Cl/c1-3-4(2)5/h4H,3H2,1-2H3 | BSPCSKHALVHRSR-UHFFFAOYSA-N | 0 | 102277 | LEIGHTON,DTJR & CALO,JM (1981) | 25 | -1.6179829574251325 | 1 | 86 | CCC(C)Cl | CCC(C)Cl | ["CCC(C)Cl"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 86 | 1 | |
100194 | 78-94-4 | CC(=O)C=C | Methyl vinyl ketone | DTXSID3025671 | DTXCID205671 | DSSTox_Low | CC(=O)C=C | InChI=1S/C4H6O/c1-3-4(2)5/h3H,1H2,2H3 | FUSUHKVFWTUUBE-UHFFFAOYSA-N | 0 | 102281 | ALLEN,JM ET AL. (1997) | 25 | -4.332547047110044 | 1 | 90 | CC(=O)C=C | C=CC(C)=O | ["C=CC(C)=O"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 90 | 1 | |
100206 | 79-20-9 | COC(C)=O | Methyl acetate | DTXSID4021767 | DTXCID101767 | DSSTox_Low | COC(C)=O | InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3 | KXKVLQRXCPHEJC-UHFFFAOYSA-N | 0 | 102289 | BUTTERY,RG ET AL. (1969) | 25 | -3.9393021596463864 | 1 | 98 | COC(C)=O | COC(C)=O | ["COC(C)=O"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 98 | 1 | |
100237 | 86-57-7 | [O-][N+](=O)c1cccc2ccccc21 | 1-Nitronaphthalene | DTXSID7020978 | DTXCID70978 | DSSTox_Low | [O-][N+](=O)C1C=CC=C2C=CC=CC2=1 | InChI=1S/C10H7NO2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H | RJKGJBPXVHTNJL-UHFFFAOYSA-N | 0 | 102300 | ALTSCHUH,J ET AL. (1999) | 25 | -5.754487332185844 | 1 | 109 | [O-][N+](=O)C1C=CC=C2C=CC=CC2=1 | O=[N+]([O-])c1cccc2ccccc12 | ["O=[N+]([O-])c1cccc2ccccc12"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 109 | 1 | |
100238 | 86-73-7 | C1c2ccccc2-c2ccccc21 | Fluorene | DTXSID8024105 | DTXCID604105 | DSSTox_Low | C1C2C=CC=CC=2C2C=CC=CC=21 | InChI=1S/C13H10/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h1-8H,9H2 | NIHNNTQXNPWCJQ-UHFFFAOYSA-N | 0 | 102301 | SHIU,WY & MACKAY,D (1997) | 25 | -4.016824927962185 | 1 | 110 | C1C2C=CC=CC=2C2C=CC=CC=21 | c1ccc2c(c1)Cc1ccccc1-2 | ["c1ccc2c(c1)Cc1ccccc1-2"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 110 | 1 | |
100243 | 87-68-3 | ClC(Cl)=C(Cl)C(Cl)=C(Cl)Cl | Hexachloro-1,3-butadiene | DTXSID7020683 | DTXCID10683 | DSSTox_Low | ClC(Cl)=C(Cl)C(Cl)=C(Cl)Cl | InChI=1S/C4Cl6/c5-1(3(7)8)2(6)4(9)10 | RWNKSTSCBHKHTB-UHFFFAOYSA-N | 0 | 102304 | WARNER,HP ET AL. (1987) | 20 | -1.987162775294829 | 1 | 113 | ClC(Cl)=C(Cl)C(Cl)=C(Cl)Cl | ClC(Cl)=C(Cl)C(Cl)=C(Cl)Cl | ["ClC(Cl)=C(Cl)C(Cl)=C(Cl)Cl"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 113 | 1 | |
100250 | 88-73-3 | [O-][N+](=O)c1ccccc1Cl | 1-Chloro-2-nitrobenzene | DTXSID0020280 | DTXCID80280 | DSSTox_Low | [O-][N+](=O)C1C=CC=CC=1Cl | InChI=1S/C6H4ClNO2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H | BFCFYVKQTRLZHA-UHFFFAOYSA-N | 0 | 102307 | ALTSCHUH,J ET AL. (1999) | 25 | -5.03151705144608 | 1 | 116 | [O-][N+](=O)C1C=CC=CC=1Cl | O=[N+]([O-])c1ccccc1Cl | ["O=[N+]([O-])c1ccccc1Cl"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 116 | 1 | |
100251 | 88-74-4 | Nc1ccccc1[N+]([O-])=O | 2-Nitroaniline | DTXSID1025726 | DTXCID905726 | DSSTox_Low | NC1=CC=CC=C1[N+]([O-])=O | InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2 | DPJCXCZTLWNFOH-UHFFFAOYSA-N | 0 | 102308 | ALTSCHUH,J ET AL. (1999) | 25 | -7.229147988357858 | 1 | 117 | NC1=CC=CC=C1[N+]([O-])=O | Nc1ccccc1[N+](=O)[O-] | ["Nc1ccccc1[N+](=O)[O-]"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 117 | 1 | |
100274 | 91-57-6 | Cc1cc2ccccc2cc1 | 2-Methylnaphthalene | DTXSID4020878 | DTXCID60878 | DSSTox_Low | CC1=CC2=CC=CC=C2C=C1 | InChI=1S/C11H10/c1-9-6-7-10-4-2-3-5-11(10)8-9/h2-8H,1H3 | QIMMUPPBPVKWKM-UHFFFAOYSA-N | 0 | 102317 | ALTSCHUH,J ET AL. (1999) | 25 | -3.2856702402547664 | 1 | 126 | CC1=CC2=CC=CC=C2C=C1 | Cc1ccc2ccccc2c1 | ["Cc1ccc2ccccc2c1"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 126 | 1 | |
100275 | 91-58-7 | Clc1cc2ccccc2cc1 | 2-Chloronaphthalene | DTXSID8023971 | DTXCID603971 | DSSTox_Low | ClC1C=C2C=CC=CC2=CC=1 | InChI=1S/C10H7Cl/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H | CGYGETOMCSJHJU-UHFFFAOYSA-N | 0 | 102318 | SHIU,WY & MACKAY,D (1997) | 25 | -3.494850021680093 | 1 | 127 | ClC1C=C2C=CC=CC2=CC=1 | Clc1ccc2ccccc2c1 | ["Clc1ccc2ccccc2c1"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 127 | 1 | |
100297 | 95-48-7 | Cc1ccccc1O | o-Cresol | DTXSID8021808 | DTXCID901808 | DSSTox_Low | CC1C=CC=CC=1O | InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3 | QWVGKYWNOKOFNN-UHFFFAOYSA-N | 0 | 102323 | GAFFNEY,JS ET AL. (1987) | 25 | -5.920818753952366 | 1 | 132 | CC1C=CC=CC=1O | Cc1ccccc1O | ["Cc1ccccc1O"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 132 | 1 | |
100298 | 95-49-8 | Cc1ccccc1Cl | 2-Chlorotoluene | DTXSID8023977 | DTXCID003977 | DSSTox_Low | CC1C=CC=CC=1Cl | InChI=1S/C7H7Cl/c1-6-4-2-3-5-7(6)8/h2-5H,1H3 | IBSQPLPBRSHTTG-UHFFFAOYSA-N | 0 | 102324 | LEIGHTON,DTJR & CALO,JM (1981) | 25 | -2.447331783887807 | 1 | 133 | CC1C=CC=CC=1Cl | Cc1ccccc1Cl | ["Cc1ccccc1Cl"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 133 | 1 | |
100306 | 95-65-8 | Cc1cc(O)ccc1C | 3,4-Dimethylphenol | DTXSID4024062 | DTXCID004062 | DSSTox_Low | CC1C=C(O)C=CC=1C | InChI=1S/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3 | YCOXTKKNXUZSKD-UHFFFAOYSA-N | 0 | 102330 | ABRAHAM,MH ET AL. (1994) | 25 | -6.381951903287901 | 1 | 139 | CC1C=C(O)C=CC=1C | Cc1ccc(O)cc1C | ["Cc1ccc(O)cc1C"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 139 | 1 | |
100349 | 98-94-2 | CN(C)C1CCCCC1 | N,N-Dimethylcyclohexylamine | DTXSID9026633 | DTXCID906633 | DSSTox_Low | CN(C)C1CCCCC1 | InChI=1S/C8H17N/c1-9(2)8-6-4-3-5-7-8/h8H,3-7H2,1-2H3 | SVYKKECYCPFKGB-UHFFFAOYSA-N | 0 | 102340 | ALTSCHUH,J ET AL. (1999) | 25 | -4.62893213772828 | 1 | 149 | CN(C)C1CCCCC1 | CN(C)C1CCCCC1 | ["CN(C)C1CCCCC1"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 149 | 1 | |
100355 | 99-54-7 | [O-][N+](=O)c1cc(Cl)c(Cl)cc1 | 3,4-Dichloronitrobenzene | DTXSID8024999 | DTXCID504999 | DSSTox_Low | [O-][N+](=O)C1C=C(Cl)C(Cl)=CC=1 | InChI=1S/C6H3Cl2NO2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H | NTBYINQTYWZXLH-UHFFFAOYSA-N | 0 | 102344 | ALTSCHUH,J ET AL. (1999) | 25 | -5.093126465277922 | 1 | 153 | [O-][N+](=O)C1C=C(Cl)C(Cl)=CC=1 | O=[N+]([O-])c1ccc(Cl)c(Cl)c1 | ["O=[N+]([O-])c1ccc(Cl)c(Cl)c1"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 153 | 1 | |
100363 | 100-00-5 | [O-][N+](=O)c1ccc(Cl)cc1 | 1-Chloro-4-nitrobenzene | DTXSID5020281 | DTXCID10281 | DSSTox_Low | [O-][N+](=O)C1C=CC(Cl)=CC=1 | InChI=1S/C6H4ClNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H | CZGCEKJOLUNIFY-UHFFFAOYSA-N | 0 | 102348 | ALTSCHUH,J ET AL. (1999) | 25 | -5.310691140876382 | 1 | 157 | [O-][N+](=O)C1C=CC(Cl)=CC=1 | O=[N+]([O-])c1ccc(Cl)cc1 | ["O=[N+]([O-])c1ccc(Cl)cc1"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 157 | 1 | |
100365 | 100-02-7 | [O-][N+](=O)c1ccc(O)cc1 | 4-Nitrophenol | DTXSID0021834 | DTXCID201834 | DSSTox_Low | [O-][N+](=O)C1C=CC(O)=CC=1 | InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H | BTJIUGUIPKRLHP-UHFFFAOYSA-N | 0 | 102350 | PARSONS,GH ET AL. (1971) | 25 | -9.381951903287929 | 1 | 159 | [O-][N+](=O)C1C=CC(O)=CC=1 | O=[N+]([O-])c1ccc(O)cc1 | ["O=[N+]([O-])c1ccc(O)cc1"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 159 | 1 | |
100381 | 100-71-0 | CCc1cccc[n]1 | 2-Ethylpyridine | DTXSID4021844 | DTXCID501844 | DSSTox_Low | CCC1C=CC=CN=1 | InChI=1S/C7H9N/c1-2-7-5-3-4-6-8-7/h3-6H,2H2,1H3 | NRGGMCIBEHEAIL-UHFFFAOYSA-N | 0 | 102358 | ANDON,RJL ET AL. (1954) | 25 | -4.782516055786076 | 1 | 167 | CCC1C=CC=CN=1 | CCc1ccccn1 | ["CCc1ccccn1"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 167 | 1 | |
100405 | 103-69-5 | CCNc1ccccc1 | N-Ethylaniline | DTXSID1025271 | DTXCID405271 | DSSTox_Low | CCNC1C=CC=CC=1 | InChI=1S/C8H11N/c1-2-9-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3 | OJGMBLNIHDZDGS-UHFFFAOYSA-N | 0 | 102362 | ALTSCHUH,J ET AL. (1999) | 25 | -5.009661145212377 | 1 | 171 | CCNC1C=CC=CC=1 | CCNc1ccccc1 | ["CCNc1ccccc1"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 171 | 1 | |
100442 | 106-44-5 | Cc1ccc(O)cc1 | p-Cresol | DTXSID7021869 | DTXCID101869 | DSSTox_Low | CC1=CC=C(O)C=C1 | InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3 | IWDCLRJOBJJRNH-UHFFFAOYSA-N | 0 | 102369 | GAFFNEY,JS ET AL. (1987) | 25 | -6.000000000000011 | 1 | 178 | CC1=CC=C(O)C=C1 | Cc1ccc(O)cc1 | ["Cc1ccc(O)cc1"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 178 | 1 | |
100443 | 106-46-7 | Clc1ccc(Cl)cc1 | 1,4-Dichlorobenzene | DTXSID1020431 | DTXCID30431 | DSSTox_Low | ClC1C=CC(Cl)=CC=1 | InChI=1S/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4H | OCJBOOLMMGQPQU-UHFFFAOYSA-N | 0 | 102370 | SHIU,WY & MACKAY,D (1997) | 25 | -2.61798295742513 | 1 | 179 | ClC1C=CC(Cl)=CC=1 | Clc1ccc(Cl)cc1 | ["Clc1ccc(Cl)cc1"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 179 | 1 | |
100446 | 106-49-0 | Cc1ccc(N)cc1 | 4-Methylaniline | DTXSID6021872 | DTXCID601872 | DSSTox_Low | CC1=CC=C(N)C=C1 | InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3 | RZXMPPFPUUCRFN-UHFFFAOYSA-N | 0 | 102371 | JAYASINGHE,DS ET AL. (1992) | 25 | -5.6946486305533925 | 1 | 180 | CC1=CC=C(N)C=C1 | Cc1ccc(N)cc1 | ["Cc1ccc(N)cc1"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 180 | 1 | |
100455 | 106-96-7 | C#CCBr | Propargyl bromide | DTXSID3042340 | DTXCID1022340 | DSSTox_High | C#CCBr | InChI=1S/C3H3Br/c1-2-3-4/h1H,3H2 | YORCIIVHUBAYBQ-UHFFFAOYSA-N | 0 | 102374 | YATES,SR & GAN,J (1998) | 25 | -2.946921556516581 | 1 | 183 | C#CCBr | C#CCBr | ["C#CCBr"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 183 | 1 | |
100466 | 107-10-8 | CCCN | Propylamine | DTXSID6021878 | DTXCID001878 | DSSTox_Low | CCCN | InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3 | WGYKZJWCGVVSQN-UHFFFAOYSA-N | 0 | 102380 | CHRISTIE,AO & CRISP,DJ (1967) | 25 | -4.82973828460504 | 1 | 189 | CCCN | CCCN | ["CCCN"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 189 | 1 | |
100483 | 107-82-4 | CC(C)CCBr | Butane, 1-bromo-3-methyl- | DTXSID7059353 | DTXCID0033045 | Public_High | CC(C)CCBr | InChI=1S/C5H11Br/c1-5(2)3-4-6/h5H,3-4H2,1-2H3 | YXZFFTJAHVMMLF-UHFFFAOYSA-N | 0 | 102389 | HINE,J & MOOKERJEE,PJ (1975) | 25 | -1.460923901207224 | 1 | 198 | CC(C)CCBr | CC(C)CCBr | ["CC(C)CCBr"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 198 | 1 | |
100498 | 108-21-4 | CC(C)OC(C)=O | Isopropyl acetate | DTXSID2025478 | DTXCID605478 | DSSTox_Low | CC(C)OC(C)=O | InChI=1S/C5H10O2/c1-4(2)7-5(3)6/h4H,1-3H3 | JMMWKPVZQRWMSS-UHFFFAOYSA-N | 0 | 102397 | BETTERTON,EA (1992A) | 25 | -3.5559552040819247 | 1 | 206 | CC(C)OC(C)=O | CC(=O)OC(C)C | ["CC(=O)OC(C)C"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 206 | 1 | |
100502 | 108-38-3 | Cc1cc(C)ccc1 | m-Xylene | DTXSID6026298 | DTXCID501446 | DSSTox_Low | CC1=CC(C)=CC=C1 | InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3 | IVSZLXZYQVIEFR-UHFFFAOYSA-N | 0 | 102398 | SANEMASA,I ET AL. (1982) | 25 | -2.143875555757702 | 1 | 207 | CC1=CC(C)=CC=C1 | Cc1cccc(C)c1 | ["Cc1cccc(C)c1"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 207 | 1 | |
100507 | 108-44-1 | Cc1cc(N)ccc1 | 3-Methylaniline | DTXSID1026792 | DTXCID506792 | DSSTox_Low | CC1=CC(N)=CC=C1 | InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3 | JJYPMNFTHPTTDI-UHFFFAOYSA-N | 0 | 102402 | ALTSCHUH,J ET AL. (1999) | 25 | -5.779891911959935 | 1 | 211 | CC1=CC(N)=CC=C1 | Cc1cccc(N)c1 | ["Cc1cccc(N)c1"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 211 | 1 | |
100511 | 108-48-5 | Cc1cccc(C)[n]1 | 2,6-Dimethylpyridine | DTXSID7051557 | DTXCID1030109 | DSSTox_High | CC1C=CC=C(C)N=1 | InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3 | OISVCGZHLKNMSJ-UHFFFAOYSA-N | 0 | 102404 | ANDON,RJL ET AL. (1954) | 25 | -4.982966660701199 | 1 | 213 | CC1C=CC=C(C)N=1 | Cc1cccc(C)n1 | ["Cc1cccc(C)n1"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 213 | 1 | |
100542 | 109-59-1 | CC(C)OCCO | 2-Isopropoxyethanol | DTXSID4047466 | DTXCID2027466 | DSSTox_High | CC(C)OCCO | InChI=1S/C5H12O2/c1-5(2)7-4-3-6/h5-6H,3-4H2,1-2H3 | HCGFUIQPSOCUHI-UHFFFAOYSA-N | 0 | 102421 | JOHANSON,G & DYNESIUS,B (1988) | 25 | -6.036212172654433 | 1 | 230 | CC(C)OCCO | CC(C)OCCO | ["CC(C)OCCO"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 230 | 1 | |
100549 | 109-69-3 | CCCCCl | 1-Chlorobutane | DTXSID8020206 | DTXCID00206 | DSSTox_Low | CCCCCl | InChI=1S/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3 | VFWCMGCRMGJXDK-UHFFFAOYSA-N | 0 | 102425 | LEIGHTON,DTJR & CALO,JM (1981) | 25 | -1.7772835288524176 | 1 | 234 | CCCCCl | CCCCCl | ["CCCCCl"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 234 | 1 | |
100551 | 109-74-0 | CCCC#N | Butanenitrile | DTXSID1026823 | DTXCID006823 | DSSTox_Low | CCCC#N | InChI=1S/C4H7N/c1-2-3-4-5/h2-3H2,1H3 | KVNRLNFWIYMESJ-UHFFFAOYSA-N | 0 | 102427 | BUTLER,JAV & RAMCHANDANI,CN (1935) | 25 | -4.281498311132727 | 1 | 236 | CCCC#N | CCCC#N | ["CCCC#N"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 236 | 1 | |
100557 | 109-89-7 | CCNCC | Diethylamine | DTXSID6021909 | DTXCID501909 | DSSTox_Low | CCNCC | InChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3 | HPNMFZURTQLUMO-UHFFFAOYSA-N | 0 | 102431 | CHRISTIE,AO & CRISP,DJ (1967) | 25 | -4.593459819566047 | 1 | 240 | CCNCC | CCNCC | ["CCNCC"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 240 | 1 | |
100562 | 109-99-9 | C1CCCO1 | Tetrahydrofuran | DTXSID1021328 | DTXCID501328 | DSSTox_Low | C1CCCO1 | InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2 | WYURNTSHIVDZCO-UHFFFAOYSA-N | 0 | 102434 | CABANI,S ET AL. (1971A) | 25 | -4.151810883008601 | 1 | 243 | C1CCCO1 | C1CCOC1 | ["C1CCOC1"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 243 | 1 | |
100575 | 110-56-5 | ClCCCCCl | 1,4-Dichlorobutane | DTXSID5021918 | DTXCID401918 | DSSTox_High | ClCCCCCl | InChI=1S/C4H8Cl2/c5-3-1-2-4-6/h1-4H2 | KJDRSWPQXHESDQ-UHFFFAOYSA-N | 0 | 102439 | LEIGHTON,DTJR & CALO,JM (1981) | 25 | -3.313363730737706 | 1 | 248 | ClCCCCCl | ClCCCCCl | ["ClCCCCCl"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 248 | 1 | |
100579 | 110-62-3 | CCCCC=O | Pentanal | DTXSID7021653 | DTXCID001653 | DSSTox_Low | CCCCC=O | InChI=1S/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3 | HGBOYTHUEUWSSQ-UHFFFAOYSA-N | 0 | 102441 | BUTTERY,RG ET AL. (1969) | 25 | -3.8326826652518244 | 1 | 250 | CCCCC=O | CCCCC=O | ["CCCCC=O"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 250 | 1 | |
100598 | 111-26-2 | CCCCCCN | Hexylamine | DTXSID3021930 | DTXCID801930 | DSSTox_Low | CCCCCCN | InChI=1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3 | BMVXCPBXGZKUPN-UHFFFAOYSA-N | 0 | 102451 | CHRISTIE,AO & CRISP,DJ (1967) | 25 | -4.571865205971227 | 1 | 260 | CCCCCCN | CCCCCCN | ["CCCCCCN"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 260 | 1 | |
100610 | 111-70-6 | CCCCCCCO | 1-Heptanol | DTXSID8021937 | DTXCID601937 | DSSTox_Low | CCCCCCCO | InChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3 | BBMCTIGTTCKYKF-UHFFFAOYSA-N | 0 | 102456 | BUTLER,JAV ET AL. (1935) | 25 | -4.725842150736333 | 1 | 265 | CCCCCCCO | CCCCCCCO | ["CCCCCCCO"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 265 | 1 | |
100687 | 121-75-5 | CCOC(=O)C(CC(=O)OCC)SP(=S)(OC)OC | Malathion | DTXSID4020791 | DTXCID80791 | DSSTox_Low | CCOC(=O)C(CC(=O)OCC)SP(=S)(OC)OC | InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3 | JXSJBGJIGXNWCI-UHFFFAOYSA-N | 0 | 102481 | FENDINGER,NJ & GLOTFELTY,DE (1990) | 25 | -8.310691140876367 | 1 | 290 | CCOC(=O)C(CC(=O)OCC)SP(=S)(OC)OC | CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC | ["CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 290 | 1 | |
100713 | 123-72-8 | CCCC=O | Butyraldehyde | DTXSID8021513 | DTXCID601513 | DSSTox_Low | CCCC=O | InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3 | ZTQSAGDEMFDKMZ-UHFFFAOYSA-N | 0 | 102489 | BUTTERY,RG ET AL. (1969) | 25 | -3.9393021596463864 | 1 | 298 | CCCC=O | CCCC=O | ["CCCC=O"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 298 | 1 | |
100714 | 123-73-9|4170-30-3 | C/C=C/C=O | (E)-Crotonaldehyde|Crotonaldehyde | DTXSID6020351|DTXSID8024864 | DTXCID60351|DTXCID404864 | DSSTox_Low | CC=CC=O | InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3 | MLUCVPSAIODCQM-UHFFFAOYSA-N | 0 | 102490|102663 | HINE,J & MOOKERJEE,PK (1975)|VP/WSOL | 23 | -4.837435593476981 | 1 | 299 | CC=CC=O | CC=CC=O | ["CC=CC=O"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 299 | 1 | |
100729 | 124-19-6 | CCCCCCCCC=O | Nonanal | DTXSID9021639 | DTXCID801639 | DSSTox_Low | CCCCCCCCC=O | InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h9H,2-8H2,1H3 | GYHFUZHODSMOHU-UHFFFAOYSA-N | 0 | 102498 | BUTTERY,RG ET AL. (1969) | 25 | -3.13430394008393 | 1 | 307 | CCCCCCCCC=O | CCCCCCCCC=O | ["CCCCCCCCC=O"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 307 | 1 | |
100754 | 135-19-3 | Oc1cc2ccccc2cc1 | 2-Naphthalenol | DTXSID5027061 | DTXCID907061 | DSSTox_Low | OC1=CC2C=CC=CC=2C=C1 | InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H | JWAZRIHNYRIHIV-UHFFFAOYSA-N | 0 | 102507 | ABRAHAM,MH ET AL. (1994) | 25 | -7.562249437179617 | 1 | 316 | OC1=CC2C=CC=CC=2C=C1 | Oc1ccc2ccccc2c1 | ["Oc1ccc2ccccc2c1"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 316 | 1 | |
100770 | 141-66-2 | C/C(=C\C(=O)N(C)C)/OP(=O)(OC)OC | Dicrotophos | DTXSID9023914 | DTXCID003914 | DSSTox_Low | CC(=CC(=O)N(C)C)OP(=O)(OC)OC | InChI=1S/C8H16NO5P/c1-7(6-8(10)9(2)3)14-15(11,12-4)13-5/h6H,1-5H3 | VEENJGZXVHKXNB-UHFFFAOYSA-N | 0 | 102512 | USDA PESTICIDE PROPERTIES DATABASE | 25 | -10.298432014944092 | 1 | 321 | CC(=CC(=O)N(C)C)OP(=O)(OC)OC | COP(=O)(OC)OC(C)=CC(=O)N(C)C | ["COP(=O)(OC)OC(C)=CC(=O)N(C)C"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 321 | 1 | |
100800 | 191-24-2 | c1cc2ccc3cccc4c3c2c2c3c4cccc3ccc21 | Benzo(g,h,i)perylene | DTXSID5023908 | DTXCID303908 | DSSTox_Low | C1=CC=C2C=CC3C=CC4C=CC5C=CC=C6C=5C=4C=3C2=C61 | InChI=1S/C22H12/c1-3-13-7-9-15-11-12-16-10-8-14-4-2-6-18-17(5-1)19(13)21(15)22(16)20(14)18/h1-12H | GYFAGKUZYNFMBN-UHFFFAOYSA-N | 0 | 102527 | TEN HULSCHER,TEM ET AL. (1992) | 25 | -6.48017200622426 | 1 | 334 | C1=CC=C2C=CC3C=CC4C=CC5C=CC=C6C=5C=4C=3C2=C61 | c1cc2ccc3ccc4ccc5cccc6c(c1)c2c3c4c56 | ["c1cc2ccc3ccc4ccc5cccc6c(c1)c2c3c4c56"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 334 | 1 | |
100811 | 238-84-6 | C1c2c3ccccc3ccc2-c2ccccc21 | 11H-Benzo[a]fluorene | DTXSID3075204 | DTXCID3036943 | Public_High | C1C2C(=CC=C3C=CC=CC3=2)C2=CC=CC=C21 | InChI=1S/C17H12/c1-3-7-14-12(5-1)9-10-16-15-8-4-2-6-13(15)11-17(14)16/h1-10H,11H2 | HKMTVMBEALTRRR-UHFFFAOYSA-N | 0 | 102534 | BAMFORD,HA ET AL. (1998) | 25 | -4.575118363368923 | 1 | 341 | C1C2C(=CC=C3C=CC=CC3=2)C2=CC=CC=C21 | c1ccc2c(c1)Cc1c-2ccc2ccccc12 | ["c1ccc2c(c1)Cc1c-2ccc2ccccc12"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 341 | 1 | |
100839 | 350-03-8 | CC(=O)c1ccc[n]c1 | 3-Acetylpyridine | DTXSID7044421 | DTXCID5024421 | DSSTox_Low | CC(=O)C1C=CC=NC=1 | InChI=1S/C7H7NO/c1-6(9)7-3-2-4-8-5-7/h2-5H,1H3 | WEGYGNROSJDEIW-UHFFFAOYSA-N | 0 | 102543 | ABRAHAM,MH ET AL. (1994) | 25 | -7.671620396561248 | 1 | 346 | CC(=O)C1C=CC=NC=1 | CC(=O)c1cccnc1 | ["CC(=O)c1cccnc1"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 346 | 1 | |
100845 | 367-12-4 | Oc1ccccc1F | 2-Fluorophenol | DTXSID0047745 | DTXCID0027729 | DSSTox_Low | OC1C=CC=CC=1F | InChI=1S/C6H5FO/c7-5-3-1-2-4-6(5)8/h1-4,8H | HFHFGHLXUCOHLN-UHFFFAOYSA-N | 0 | 102547 | ABRAHAM,MH ET AL. (1994) | 25 | -5.492144128304187 | 1 | 348 | OC1C=CC=CC=1F | Oc1ccccc1F | ["Oc1ccccc1F"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 348 | 1 | |
100853 | 421-50-1 | CC(=O)C(F)(F)F | 2-Propanone, 1,1,1-trifluoro- | DTXSID9059963 | DTXCID6040032 | Public_High | CC(=O)C(F)(F)F | InChI=1S/C3H3F3O/c1-2(7)3(4,5)6/h1H3 | FHUDAMLDXFJHJE-UHFFFAOYSA-N | 0 | 102551 | BETTERTON,EA (1991) | 25 | -5.107348966122708 | 1 | 352 | CC(=O)C(F)(F)F | CC(=O)C(F)(F)F | ["CC(=O)C(F)(F)F"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 352 | 1 | |
100874 | 503-74-2 | CC(C)CC(O)=O | Isovaleric acid | DTXSID5029182 | DTXCID309182 | DSSTox_Low | CC(C)CC(O)=O | InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7) | GWYFCOCPABKNJV-UHFFFAOYSA-N | 0 | 102559 | KHAN,I & BRIMBLECOMBE,P (1992) | 25 | -6.079354998593225 | 1 | 358 | CC(C)CC(O)=O | CC(C)CC(=O)O | ["CC(C)CC(=O)O"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 358 | 1 | |
100878 | 505-60-2 | ClCCSCCCl | Bis-(2-chloroethyl)sulfide | DTXSID0037100 | DTXCID8017100 | DSSTox_Low | ClCCSCCCl | InChI=1S/C4H8Cl2S/c5-1-3-7-4-2-6/h1-4H2 | QKSKPIVNLNLAAV-UHFFFAOYSA-N | 0 | 102561 | OPRESKO,DM ET AL. (1998) | 25 | -4.61083391563547 | 1 | 360 | ClCCSCCCl | ClCCSCCCl | ["ClCCSCCCl"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 360 | 1 | |
100920 | 541-73-1 | Clc1cc(Cl)ccc1 | 1,3-Dichlorobenzene | DTXSID6022056 | DTXCID102056 | DSSTox_Low | ClC1=CC(Cl)=CC=C1 | InChI=1S/C6H4Cl2/c7-5-2-1-3-6(8)4-5/h1-4H | ZPQOPVIELGIULI-UHFFFAOYSA-N | 0 | 102572 | WARNER,HP ET AL. (1987) | 25 | -2.58004425151024 | 1 | 370 | ClC1=CC(Cl)=CC=C1 | Clc1cccc(Cl)c1 | ["Clc1cccc(Cl)c1"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 370 | 1 | |
100928 | 543-59-9 | CCCCCCl | DTXSID40870603 | DTXCID10818310 | CCCCCCl | InChI=1S/C5H11Cl/c1-2-3-4-5-6/h2-5H2,1H3 | SQCZQTSHSZLZIQ-UHFFFAOYSA-N | 0 | 102575 | LEIGHTON,DTJR & CALO,JM (1981) | 25 | -1.6234230429434886 | 1 | 373 | CCCCCCl | CCCCCCl | ["CCCCCCl"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 373 | 1 | |||
100939 | 554-84-7 | [O-][N+](=O)c1cccc(O)c1 | 3-Nitrophenol | DTXSID2025765 | DTXCID705765 | DSSTox_Low | [O-][N+](=O)C1C=CC=C(O)C=1 | InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H | RTZZCYNQPHTPPL-UHFFFAOYSA-N | 0 | 102580 | GAFFNEY,JS ET AL. (1987) | 25 | -8.698970004336033 | 1 | 378 | [O-][N+](=O)C1C=CC=C(O)C=1 | O=[N+]([O-])c1cccc(O)c1 | ["O=[N+]([O-])c1cccc(O)c1"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 378 | 1 | |
100968 | 583-58-4 | Cc1c[n]ccc1C | 3,4-Dimethylpyridine | DTXSID1052244 | DTXCID6030815 | DSSTox_Low | CC1C=NC=CC=1C | InChI=1S/C7H9N/c1-6-3-4-8-5-7(6)2/h3-5H,1-2H3 | NURQLCJSMXZBPC-UHFFFAOYSA-N | 0 | 102586 | ANDON,RJL ET AL. (1954) | 25 | -5.431798275933007 | 1 | 384 | CC1C=NC=CC=1C | Cc1ccncc1C | ["Cc1ccncc1C"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 384 | 1 | |
101017 | 598-98-1 | COC(=O)C(C)(C)C | Methyl pivalate | DTXSID4027234 | DTXCID607234 | DSSTox_Low | COC(=O)C(C)(C)C | InChI=1S/C6H12O2/c1-6(2,3)5(7)8-4/h1-4H3 | CNMFHDIDIMZHKY-UHFFFAOYSA-N | 0 | 102596 | ABRAHAM,MH ET AL. (1994) | 25 | -3.3716110699496893 | 1 | 394 | COC(=O)C(C)(C)C | COC(=O)C(C)(C)C | ["COC(=O)C(C)(C)C"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 394 | 1 | |
101042 | 624-92-0 | CSSC | Methyl disulfide | DTXSID4025117 | DTXCID805117 | DSSTox_High | CSSC | InChI=1S/C2H6S2/c1-3-4-2/h1-2H3 | WQOXQRCZOLPYPM-UHFFFAOYSA-N | 0 | 102603 | VITENBERG,AG ET AL. (1975) | 20 | -2.9172146296835506 | 1 | 400 | CSSC | CSSC | ["CSSC"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 400 | 1 | |
101110 | 823-76-7 | CC(=O)C1CCCCC1 | Cyclohexyl methyl ketone | DTXSID40231674 | DTXCID70154165 | Public_Medium | CC(=O)C1CCCCC1 | InChI=1S/C8H14O/c1-7(9)8-5-3-2-4-6-8/h8H,2-6H2,1H3 | RIFKADJTWUGDOV-UHFFFAOYSA-N | 0 | 102623 | ABRAHAM,MH ET AL. (1994) | 25 | -4.471083299722345 | 1 | 419 | CC(=O)C1CCCCC1 | CC(=O)C1CCCCC1 | ["CC(=O)C1CCCCC1"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 419 | 1 | |
101141 | 1024-57-3 | ClC1(Cl)C2(Cl)C3C4OC4C(Cl)C3C1(Cl)C(Cl)=C2Cl | Heptachlor epoxide | DTXSID1024126 | DTXCID001436335 | DSSTox_High | ClC1(Cl)C2(Cl)C3C4OC4C(Cl)C3C1(Cl)C(Cl)=C2Cl | InChI=1S/C10H5Cl7O/c11-3-1-2(4-5(3)18-4)9(15)7(13)6(12)8(1,14)10(9,16)17/h1-5H | ZXFXBSWRVIQKOD-UHFFFAOYSA-N | 0 | 102634 | ALTSCHUH,J ET AL. (1999) | 25 | -4.677780705266102 | 1 | 428 | ClC1(Cl)C2(Cl)C3C4OC4C(Cl)C3C1(Cl)C(Cl)=C2Cl | ClC1=C(Cl)C2(Cl)C3C4OC4C(Cl)C3C1(Cl)C2(Cl)Cl | ["ClC1=C(Cl)C2(Cl)C3C4OC4C(Cl)C3C1(Cl)C2(Cl)Cl"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 428 | 1 | |
101157 | 1241-94-7 | CCC(COP(=O)(Oc1ccccc1)Oc1ccccc1)CCCC | 2-Ethylhexyl diphenyl phosphate | DTXSID1025300 | DTXCID105300 | DSSTox_High | CCC(COP(=O)(OC1C=CC=CC=1)OC1C=CC=CC=1)CCCC | InChI=1S/C20H27O4P/c1-3-5-12-18(4-2)17-22-25(21,23-19-13-8-6-9-14-19)24-20-15-10-7-11-16-20/h6-11,13-16,18H,3-5,12,17H2,1-2H3 | CGSLYBDCEGBZCG-UHFFFAOYSA-N | 0 | 102637 | MUIR,DCG ET AL. (1985C) | 25 | -4.266000713461612 | 1 | 431 | CCC(COP(=O)(OC1C=CC=CC=1)OC1C=CC=CC=1)CCCC | CCCCC(CC)COP(=O)(Oc1ccccc1)Oc1ccccc1 | ["CCCCC(CC)COP(=O)(Oc1ccccc1)Oc1ccccc1"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 431 | 1 | |
101215 | 2050-68-2 | Clc1ccc(cc1)-c1ccc(Cl)cc1 | 4,4'-Dichlorobiphenyl | DTXSID0022515 | DTXCID502515 | DSSTox_High | ClC1C=CC(=CC=1)C1C=CC(Cl)=CC=1 | InChI=1S/C12H8Cl2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H | YTBRNEUEFCNVHC-UHFFFAOYSA-N | 0 | 102646 | DUNNIVANT,FM ET AL. (1988) | 25 | -3.7011469235902923 | 1 | 440 | ClC1C=CC(=CC=1)C1C=CC(Cl)=CC=1 | Clc1ccc(-c2ccc(Cl)cc2)cc1 | ["Clc1ccc(-c2ccc(Cl)cc2)cc1"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 440 | 1 | |
101296 | 4282-40-0 | CCCCCCCI | Heptane, 1-iodo- | DTXSID2063393 | DTXCID6040167 | Public_High | CCCCCCCI | InChI=1S/C7H15I/c1-2-3-4-5-6-7-8/h2-7H2,1H3 | LMHCYRULPLGEEZ-UHFFFAOYSA-N | 0 | 102664 | ABRAHAM,MH ET AL. (1994) | 25 | -1.411168274405793 | 1 | 457 | CCCCCCCI | CCCCCCCI | ["CCCCCCCI"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 457 | 1 | |
101409 | 24579-73-5 | CCCOC(=O)NCCCN(C)C | Propamocarb | DTXSID1040295 | DTXCID9020295 | DSSTox_Low | CCCOC(=O)NCCCN(C)C | InChI=1S/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12) | WZZLDXDUQPOXNW-UHFFFAOYSA-N | 0 | 102689 | TOMLIN,C (1997) | 25 | -8.829738284605048 | 1 | 477 | CCCOC(=O)NCCCN(C)C | CCCOC(=O)NCCCN(C)C | ["CCCOC(=O)NCCCN(C)C"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 477 | 1 | |
101460 | 32598-11-1 | Clc1cc(-c2cc(Cl)c(Cl)cc2)c(Cl)cc1 | 2,3',4',5-Tetrachlorobiphenyl | DTXSID3038309 | DTXCID1018309 | DSSTox_Low | ClC1=CC(C2=CC(Cl)=C(Cl)C=C2)=C(Cl)C=C1 | InChI=1S/C12H6Cl4/c13-8-2-4-10(14)9(6-8)7-1-3-11(15)12(16)5-7/h1-6H | KENZYIHFBRWMOD-UHFFFAOYSA-N | 0 | 102696 | BRUNNER,S ET AL. (1990) | 25 | -3.9999999999999987 | 1 | 483 | ClC1=CC(C2=CC(Cl)=C(Cl)C=C2)=C(Cl)C=C1 | Clc1ccc(Cl)c(-c2ccc(Cl)c(Cl)c2)c1 | ["Clc1ccc(Cl)c(-c2ccc(Cl)c(Cl)c2)c1"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 483 | 1 | |
101486 | 34883-43-7 | Clc1ccc(cc1)-c1ccccc1Cl | 2,4'-Dichlorobiphenyl | DTXSID0022511 | DTXCID902511 | DSSTox_Low | ClC1C=CC(=CC=1)C1C=CC=CC=1Cl | InChI=1S/C12H8Cl2/c13-10-7-5-9(6-8-10)11-3-1-2-4-12(11)14/h1-8H | UFNIBRDIUNVOMX-UHFFFAOYSA-N | 0 | 102705 | BRUNNER,S ET AL. (1990) | 25 | -3.638272163982408 | 1 | 491 | ClC1C=CC(=CC=1)C1C=CC=CC=1Cl | Clc1ccc(-c2ccccc2Cl)cc1 | ["Clc1ccc(-c2ccccc2Cl)cc1"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 491 | 1 | |
101498 | 35694-08-7 | Clc1cc(-c2cc(Cl)c(Cl)c(Cl)c2Cl)c(Cl)c(Cl)c1Cl | 2,2',3,3',4,4',5,5'-Octachlorobiphenyl | DTXSID5074139 | DTXCID9039078 | Public_High | ClC1=CC(C2C=C(Cl)C(Cl)=C(Cl)C=2Cl)=C(Cl)C(Cl)=C1Cl | InChI=1S/C12H2Cl8/c13-5-1-3(7(15)11(19)9(5)17)4-2-6(14)10(18)12(20)8(4)16/h1-2H | DTMRKGRREZAYAP-UHFFFAOYSA-N | 0 | 102711 | BRUNNER,S ET AL. (1990) | 25 | -4.999999999999988 | 1 | 497 | ClC1=CC(C2C=C(Cl)C(Cl)=C(Cl)C=2Cl)=C(Cl)C(Cl)=C1Cl | Clc1cc(-c2cc(Cl)c(Cl)c(Cl)c2Cl)c(Cl)c(Cl)c1Cl | ["Clc1cc(-c2cc(Cl)c(Cl)c(Cl)c2Cl)c(Cl)c(Cl)c1Cl"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 497 | 1 | |
101503 | 36559-22-5 | Clc1cc(Cl)c(cc1)-c1cccc(Cl)c1Cl | Aroclor 1242 | DTXSID80873557 | DTXCID1020223 | DSSTox_High | ClC1C=C(Cl)C=CC=1C1C=CC=C(Cl)C=1Cl | InChI=1S/C12H6Cl4/c13-7-4-5-8(11(15)6-7)9-2-1-3-10(14)12(9)16/h1-6H | ALFHIHDQSYXSGP-UHFFFAOYSA-N | 0 | 102712 | BRUNNER,S ET AL. (1990) | 25 | -3.8538719643217614 | 1 | 498 | ClC1C=C(Cl)C=CC=1C1C=CC=C(Cl)C=1Cl | Clc1ccc(-c2cccc(Cl)c2Cl)c(Cl)c1 | ["Clc1ccc(-c2cccc(Cl)c2Cl)c(Cl)c1"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 498 | 1 | |
101506 | 37680-65-2 | Clc1cc(-c2ccccc2Cl)c(Cl)cc1 | 2,2',5-Trichlorobiphenyl | DTXSID6073491 | DTXCID7039383 | Public_High | ClC1=CC(C2C=CC=CC=2Cl)=C(Cl)C=C1 | InChI=1S/C12H7Cl3/c13-8-5-6-12(15)10(7-8)9-3-1-2-4-11(9)14/h1-7H | DCMURXAZTZQAFB-UHFFFAOYSA-N | 0 | 102714 | BRUNNER,S ET AL. (1990) | 25 | -3.602059991327963 | 1 | 500 | ClC1=CC(C2C=CC=CC=2Cl)=C(Cl)C=C1 | Clc1ccc(Cl)c(-c2ccccc2Cl)c1 | ["Clc1ccc(Cl)c(-c2ccccc2Cl)c1"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 500 | 1 | |
101518 | 38380-07-3 | Clc1ccc(-c2ccc(Cl)c(Cl)c2Cl)c(Cl)c1Cl | 2,2',3,3',4,4'-Hexachlorobiphenyl | DTXSID50858932 | DTXCID40101 | DSSTox_High | ClC1C=CC(C2C=CC(Cl)=C(Cl)C=2Cl)=C(Cl)C=1Cl | InChI=1S/C12H4Cl6/c13-7-3-1-5(9(15)11(7)17)6-2-4-8(14)12(18)10(6)16/h1-4H | BTAGRXWGMYTPBY-UHFFFAOYSA-N | 0 | 102721 | BRUNNER,S ET AL. (1990) | 25 | -4.886056647693146 | 1 | 507 | ClC1C=CC(C2C=CC(Cl)=C(Cl)C=2Cl)=C(Cl)C=1Cl | Clc1ccc(-c2ccc(Cl)c(Cl)c2Cl)c(Cl)c1Cl | ["Clc1ccc(-c2ccc(Cl)c(Cl)c2Cl)c(Cl)c1Cl"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 507 | 1 | |
101522 | 38444-73-4 | Clc1ccccc1-c1c(Cl)cccc1Cl | PCB 019 | DTXSID9074777 | DTXCID6039502 | Public_High | ClC1C=CC=CC=1C1C(Cl)=CC=CC=1Cl | InChI=1S/C12H7Cl3/c13-9-5-2-1-4-8(9)12-10(14)6-3-7-11(12)15/h1-7H | MVXIJRBBCDLNLX-UHFFFAOYSA-N | 0 | 102724 | BRUNNER,S ET AL. (1990) | 25 | -3.638272163982408 | 1 | 510 | ClC1C=CC=CC=1C1C(Cl)=CC=CC=1Cl | Clc1ccccc1-c1c(Cl)cccc1Cl | ["Clc1ccccc1-c1c(Cl)cccc1Cl"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 510 | 1 | |
101526 | 38444-84-7 | Clc1cc(ccc1)-c1cccc(Cl)c1Cl | 2,3,3'-Trichlorobiphenyl | DTXSID8073502 | DTXCID1039507 | Public_High | ClC1C=C(C=CC=1)C1C=CC=C(Cl)C=1Cl | InChI=1S/C12H7Cl3/c13-9-4-1-3-8(7-9)10-5-2-6-11(14)12(10)15/h1-7H | SXHLTVKPNQVZGL-UHFFFAOYSA-N | 0 | 102728 | BRUNNER,S ET AL. (1990) | 25 | -3.7958800173440763 | 1 | 514 | ClC1C=C(C=CC=1)C1C=CC=C(Cl)C=1Cl | Clc1cccc(-c2cccc(Cl)c2Cl)c1 | ["Clc1cccc(-c2cccc(Cl)c2Cl)c1"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 514 | 1 | |
101557 | 41464-51-1 | Clc1cc(Cl)c(Cl)cc1-c1cccc(Cl)c1Cl | 2,2',3,4',5'-Pentachlorobiphenyl | DTXSID2073510 | DTXCID1039929 | Public_High | ClC1C=C(Cl)C(Cl)=CC=1C1C=CC=C(Cl)C=1Cl | InChI=1S/C12H5Cl5/c13-8-3-1-2-6(12(8)17)7-4-10(15)11(16)5-9(7)14/h1-5H | JTUSORDQZVOEAZ-UHFFFAOYSA-N | 0 | 102741 | BRUNNER,S ET AL. (1990) | 25 | -4.130768280269022 | 1 | 527 | ClC1C=C(Cl)C(Cl)=CC=1C1C=CC=C(Cl)C=1Cl | Clc1cc(Cl)c(-c2cccc(Cl)c2Cl)cc1Cl | ["Clc1cc(Cl)c(-c2cccc(Cl)c2Cl)cc1Cl"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 527 | 1 | |
101583 | 52663-58-8 | Clc1ccc(cc1)-c1c(Cl)c(Cl)ccc1Cl | 2,3,4',6-Tetrachlorobiphenyl | DTXSID3074159 | DTXCID4041232 | Public_High | ClC1C=CC(=CC=1)C1C(Cl)=C(Cl)C=CC=1Cl | InChI=1S/C12H6Cl4/c13-8-3-1-7(2-4-8)11-9(14)5-6-10(15)12(11)16/h1-6H | FXRXQYZZALWWGA-UHFFFAOYSA-N | 0 | 102748 | BRUNNER,S ET AL. (1990) | 25 | -3.8538719643217614 | 1 | 534 | ClC1C=CC(=CC=1)C1C(Cl)=C(Cl)C=CC=1Cl | Clc1ccc(-c2c(Cl)ccc(Cl)c2Cl)cc1 | ["Clc1ccc(-c2c(Cl)ccc(Cl)c2Cl)cc1"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 534 | 1 | |
101585 | 52663-63-5 | Clc1cc(-c2c(Cl)c(Cl)cc(Cl)c2Cl)c(Cl)cc1 | 2,2',3,5,5',6-Hexachlorobiphenyl | DTXSID2074160 | DTXCID4041236 | Public_High | ClC1=CC(C2C(Cl)=C(Cl)C=C(Cl)C=2Cl)=C(Cl)C=C1 | InChI=1S/C12H4Cl6/c13-5-1-2-7(14)6(3-5)10-11(17)8(15)4-9(16)12(10)18/h1-4H | UHCLFIWDCYOTOL-UHFFFAOYSA-N | 0 | 102750 | BRUNNER,S ET AL. (1990) | 25 | -4.229147988357858 | 1 | 536 | ClC1=CC(C2C(Cl)=C(Cl)C=C(Cl)C=2Cl)=C(Cl)C=C1 | Clc1ccc(Cl)c(-c2c(Cl)c(Cl)cc(Cl)c2Cl)c1 | ["Clc1ccc(Cl)c(-c2c(Cl)c(Cl)cc(Cl)c2Cl)c1"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 536 | 1 | |
101587 | 52663-66-8 | Clc1cc(-c2ccc(Cl)c(Cl)c2Cl)c(Cl)c(Cl)c1 | 2,2',3,3',4,5'-Hexachlorobiphenyl | DTXSID5073539 | DTXCID9041239 | Public_High | ClC1C=CC(C2C=C(Cl)C=C(Cl)C=2Cl)=C(Cl)C=1Cl | InChI=1S/C12H4Cl6/c13-5-3-7(10(16)9(15)4-5)6-1-2-8(14)12(18)11(6)17/h1-4H | YFSLABAYQDPWPF-UHFFFAOYSA-N | 0 | 102752 | BRUNNER,S ET AL. (1990) | 25 | -4.431798275933026 | 1 | 538 | ClC1C=CC(C2C=C(Cl)C=C(Cl)C=2Cl)=C(Cl)C=1Cl | Clc1cc(Cl)c(Cl)c(-c2ccc(Cl)c(Cl)c2Cl)c1 | ["Clc1cc(Cl)c(Cl)c(-c2ccc(Cl)c(Cl)c2Cl)c1"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 538 | 1 | |
101595 | 52712-05-7 | Clc1cc(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c(Cl)cc1 | 2,2',3,4,5,5',6-Heptachlorobiphenyl | DTXSID1074175 | DTXCID0041272 | Public_High | ClC1=CC(C2C(Cl)=C(Cl)C(Cl)=C(Cl)C=2Cl)=C(Cl)C=C1 | InChI=1S/C12H3Cl7/c13-4-1-2-6(14)5(3-4)7-8(15)10(17)12(19)11(18)9(7)16/h1-3H | PYZHTHZEHQHHEN-UHFFFAOYSA-N | 0 | 102759 | BRUNNER,S ET AL. (1990) | 25 | -4.795880017344078 | 1 | 545 | ClC1=CC(C2C(Cl)=C(Cl)C(Cl)=C(Cl)C=2Cl)=C(Cl)C=C1 | Clc1ccc(Cl)c(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c1 | ["Clc1ccc(Cl)c(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c1"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 545 | 1 | |
101644 | 64532-97-4 | CCCCCCCCCc1ccc(cc1)OP(=O)(Oc1ccccc1)Oc1ccccc1 | Nonylphenyl diphenyl phosphate, mixed isomers | DTXSID4025797 | DTXCID405797 | DSSTox_High | CCCCCCCCCC1C=CC(=CC=1)OP(=O)(OC1C=CC=CC=1)OC1C=CC=CC=1 | InChI=1S/C27H33O4P/c1-2-3-4-5-6-7-10-15-24-20-22-27(23-21-24)31-32(28,29-25-16-11-8-12-17-25)30-26-18-13-9-14-19-26/h8-9,11-14,16-23H,2-7,10,15H2,1H3 | LMCLPMXCYFSRNG-UHFFFAOYSA-N | 0 | 102767 | BOETHLING,RS & COOPER,JC (1985) | 25 | -7.853871964321782 | 1 | 553 | CCCCCCCCCC1C=CC(=CC=1)OP(=O)(OC1C=CC=CC=1)OC1C=CC=CC=1 | CCCCCCCCCc1ccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)cc1 | ["CCCCCCCCCc1ccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)cc1"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 553 | 1 | |
101647 | 65510-45-4 | Clc1cc(Cl)c(cc1)-c1ccc(Cl)c(Cl)c1Cl | 2,2',3,4,4'-Pentachlorobiphenyl | DTXSID9073599 | DTXCID8044620 | Public_High | ClC1=CC(Cl)=C(C=C1)C1C=CC(Cl)=C(Cl)C=1Cl | InChI=1S/C12H5Cl5/c13-6-1-2-7(10(15)5-6)8-3-4-9(14)12(17)11(8)16/h1-5H | LACXVZHAJMVESG-UHFFFAOYSA-N | 0 | 102768 | BRUNNER,S ET AL. (1990) | 25 | -4.180456064458132 | 1 | 554 | ClC1=CC(Cl)=C(C=C1)C1C=CC(Cl)=C(Cl)C=1Cl | Clc1ccc(-c2ccc(Cl)c(Cl)c2Cl)c(Cl)c1 | ["Clc1ccc(-c2ccc(Cl)c(Cl)c2Cl)c(Cl)c1"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 554 | 1 | |
101655 | 67028-18-6 | Clc1cc2Oc3cc(Cl)c(Cl)c(Cl)c3Oc2cc1 | 1,2,3,7-Tetrachlorodibenzo-p-dioxin | DTXSID40217291 | DTXCID40139782 | Public_Medium | ClC1=CC2OC3=CC(Cl)=C(Cl)C(Cl)=C3OC=2C=C1 | InChI=1S/C12H4Cl4O2/c13-5-1-2-7-8(3-5)17-9-4-6(14)10(15)11(16)12(9)18-7/h1-4H | SKGXYFVQZVPEFP-UHFFFAOYSA-N | 0 | 102770 | SHIU,WY ET AL. (1988) | 25 | -5.119186407719213 | 1 | 556 | ClC1=CC2OC3=CC(Cl)=C(Cl)C(Cl)=C3OC=2C=C1 | Clc1ccc2c(c1)Oc1cc(Cl)c(Cl)c(Cl)c1O2 | ["Clc1ccc2c(c1)Oc1cc(Cl)c(Cl)c(Cl)c1O2"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 556 | 1 | |
101692 | 73575-53-8 | Clc1cc(ccc1)-c1cc(Cl)c(Cl)cc1Cl | 2,3',4,5-Tetrachlorobiphenyl | DTXSID0074215 | DTXCID2047561 | Public_High | ClC1C=C(Cl)C(Cl)=CC=1C1C=C(Cl)C=CC=1 | InChI=1S/C12H6Cl4/c13-8-3-1-2-7(4-8)9-5-11(15)12(16)6-10(9)14/h1-6H | LQEGJNOKOZHBBZ-UHFFFAOYSA-N | 0 | 102779 | BRUNNER,S ET AL. (1990) | 25 | -3.9999999999999987 | 1 | 565 | ClC1C=C(Cl)C(Cl)=CC=1C1C=C(Cl)C=CC=1 | Clc1cccc(-c2cc(Cl)c(Cl)cc2Cl)c1 | ["Clc1cccc(-c2cc(Cl)c(Cl)cc2Cl)c1"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 565 | 1 | |
101696 | 74472-44-9 | Clc1ccc(cc1Cl)-c1c(Cl)c(Cl)cc(Cl)c1Cl | 2,3,3',4',5,6-Hexachlorobiphenyl | DTXSID8074233 | DTXCID3047683 | Public_High | ClC1C=C(Cl)C(Cl)=C(C2C=C(Cl)C(Cl)=CC=2)C=1Cl | InChI=1S/C12H4Cl6/c13-6-2-1-5(3-7(6)14)10-11(17)8(15)4-9(16)12(10)18/h1-4H | ZAGRQXMWMRUYRB-UHFFFAOYSA-N | 0 | 102780 | BRUNNER,S ET AL. (1990) | 25 | -4.823908740944334 | 1 | 566 | ClC1C=C(Cl)C(Cl)=C(C2C=C(Cl)C(Cl)=CC=2)C=1Cl | Clc1ccc(-c2c(Cl)c(Cl)cc(Cl)c2Cl)cc1Cl | ["Clc1ccc(-c2c(Cl)c(Cl)cc(Cl)c2Cl)cc1Cl"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 566 | 1 | |
101751 | 98886-44-3 | CC(CC)SP(=O)(OCC)N1CCSC1=O | Fosthiazate | DTXSID0034930 | DTXCID8014930 | DSSTox_Low | CC(CC)SP(=O)(OCC)N1CCSC1=O | InChI=1S/C9H18NO3PS2/c1-4-8(3)16-14(12,13-5-2)10-6-7-15-9(10)11/h8H,4-7H2,1-3H3 | DUFVKSUJRWYZQP-UHFFFAOYSA-N | 0 | 102784 | TOMLIN,C (1997) | 25 | -9.759450751717392 | 1 | 570 | CC(CC)SP(=O)(OCC)N1CCSC1=O | CCOP(=O)(SC(C)CC)N1CCSC1=O | ["CCOP(=O)(SC(C)CC)N1CCSC1=O"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 570 | 1 | |
101806 | 136426-54-5 | O=C1c2cc(F)ccc2N=C(N1c1ccc(Cl)cc1Cl)[n]1c[n]c[n]1 | Fluquinconazole | DTXSID5057965 | DTXCID3031733 | DSSTox_High | O=C1C2C=C(F)C=CC=2N=C(N1C1C=CC(Cl)=CC=1Cl)N1C=NC=N1 | InChI=1S/C16H8Cl2FN5O/c17-9-1-4-14(12(18)5-9)24-15(25)11-6-10(19)2-3-13(11)22-16(24)23-8-20-7-21-23/h1-8H | IJJVMEJXYNJXOJ-UHFFFAOYSA-N | 0 | 102786 | TOMLIN,C (1997) | 20 | -10.68613277963084 | 1 | 572 | O=C1C2C=C(F)C=CC=2N=C(N1C1C=CC(Cl)=CC=1Cl)N1C=NC=N1 | O=c1c2cc(F)ccc2nc(-n2cncn2)n1-c1ccc(Cl)cc1Cl | ["O=c1c2cc(F)ccc2nc(-n2cncn2)n1-c1ccc(Cl)cc1Cl"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 572 | 1 | |
101815 | 147794-10-3 | CC(O[N+]([O-])=O)C(C)O | DTXSID10873565 | DTXCID401011791 | CC(O[N+]([O-])=O)C(C)O | InChI=1S/C4H9NO4/c1-3(6)4(2)9-5(7)8/h3-4,6H,1-2H3 | CGFCSKMZZXPWEY-UHFFFAOYSA-N | 0 | 102788 | SHEPSON,PB ET AL. (1996) | 25 | -7.00436480540244 | 1 | 574 | CC(O[N+]([O-])=O)C(C)O | CC(O)C(C)O[N+](=O)[O-] | ["CC(O)C(C)O[N+](=O)[O-]"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 574 | 1 | |||
101816 | 147794-11-4 | CCC(O)CO[N+]([O-])=O | DTXSID00873559 | DTXCID601011785 | CCC(O)CO[N+]([O-])=O | InChI=1S/C4H9NO4/c1-2-4(6)3-9-5(7)8/h4,6H,2-3H2,1H3 | KNUQGVIXAYDSOX-UHFFFAOYSA-N | 0 | 102789 | SHEPSON,PB ET AL. (1996) | 25 | -6.764471553092469 | 1 | 575 | CCC(O)CO[N+]([O-])=O | CCC(O)CO[N+](=O)[O-] | ["CCC(O)CO[N+](=O)[O-]"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 575 | 1 | |||
100044 | 60-29-7 | CCOCC | Diethyl ether | DTXSID3021720 | DTXCID101720 | DSSTox_Low | CCOCC | InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3 | RTZKZFJDLAIYFH-UHFFFAOYSA-N | 0 | 102199 | BOCEK,K (1976) | 25 | -2.9100948885606015 | 1 | 14 | CCOCC | CCOCC | ["CCOCC"] | valid | 0 | opera_hl | opera_hl/HL_QR.csv | 14 | 1 |
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OPERA Henry’s law constants
OPERA experimental endpoint data for Henry’s law constants. Tables provide molecular structures, observed labels, and original partition fields; source predictions remain separately identified.
Part of the Molecular Datasets collection.
Get started
from datasets import load_dataset
dataset = load_dataset("liuganghuggingface/moldata-opera_hl", "000_HL_QR")
Where the data comes from
- Original data: https://github.com/kmansouri/OPERA
- Original study: OPERA: models for predicting physicochemical properties and environmental fate endpoints
- Built on: US EPA curated data (PHYSPROP and others)
Tables
| Config | Splits | Rows | Targets |
|---|---|---|---|
000_HL_QR |
train, test | 697 | LogHL (regression; units not specified) |
data/ contains rows with readable molecular structures; identical observations are collapsed. observations/ contains all source rows.
Source label columns are text, including values such as <10. SMILES_original retains the input representation; SMILES_canonical provides a canonical representation. structure_key groups molecular components, and structure_status records parsing outcomes.
Data quality
- experiment: Labels are measured in a lab.
- all structures readable: All 697 SMILES were read with RDKit.
- 5.7% undefined stereo: 5.7% of molecules have a stereocenter whose configuration is not given, so mirror-image forms cannot be told apart.
- 697 labeled molecules: 697 molecules have a label. Results on fewer than 1,000 molecules vary a lot between splits.
- source split: train / test: The source divides the data into train (429 rows), test (147 rows). Use this division to compare with published results.
Dataset notes
- Experimental endpoints are explicitly selected; model consensus and predictions are not targets.
- The source's training and test assignment (Tr_1_Tst_0) is the split.
- Repository distribution is a combination of historical releases, not necessarily all OPERA 2.9.5 training updates.
License
Dataset-wide license: unspecified. Original source.
Citation
Cite the original study and data source:
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