Datasets:
ChemID stringlengths 6 6 | CAS stringlengths 7 34 | Original_SMILES stringlengths 5 216 | preferred_name stringlengths 0 102 | dsstox_substance_id stringlengths 0 55 | dsstox_compound_id stringlengths 0 59 | qc_level stringclasses 6
values | Canonical_QSARr stringlengths 5 64 | InChI_Code_QSARr stringlengths 24 141 | InChI Key_QSARr stringlengths 27 27 | Salt_Solvent stringclasses 1
value | Salt_Solvent_ID stringclasses 1
value | MPID stringlengths 6 27 | LogKmHL stringlengths 3 18 | Tr_1_Tst_0 stringclasses 1
value | source_sdf_record stringlengths 1 3 | SMILES_original stringlengths 5 64 | SMILES_canonical stringlengths 5 64 | structure_key stringlengths 9 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 1 541 | observation_count int64 1 1 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
100003 | 53-19-0 | ClC(Cl)C(c1ccccc1Cl)c1ccc(Cl)cc1 | o,p'-DDD | DTXSID9020372 | DTXCID30372 | DSSTox_Low | ClC(Cl)C(C1C=CC=CC=1Cl)C1=CC=C(Cl)C=C1 | InChI=1S/C14H10Cl4/c15-10-7-5-9(6-8-10)13(14(17)18)11-3-1-2-4-12(11)16/h1-8,13-14H | JWBOIMRXGHLCPP-UHFFFAOYSA-N | 0 | 101640 | 1.65 | 1 | 3 | ClC(Cl)C(C1C=CC=CC=1Cl)C1=CC=C(Cl)C=C1 | Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1 | ["Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 3 | 1 | |
100011 | 59-50-7 | Cc1cc(O)ccc1Cl | 4-Chloro-3-methylphenol | DTXSID4021717 | DTXCID601717 | DSSTox_Low | CC1C=C(O)C=CC=1Cl | InChI=1S/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3 | CFKMVGJGLGKFKI-UHFFFAOYSA-N | 0 | 101648 | -1.28 | 1 | 11 | CC1C=C(O)C=CC=1Cl | Cc1cc(O)ccc1Cl | ["Cc1cc(O)ccc1Cl"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 11 | 1 | |
100015 | 62-44-2 | CC(=O)Nc1ccc(cc1)OCC | Phenacetin | DTXSID1021116 | DTXCID001116 | DSSTox_Low | CC(=O)NC1C=CC(=CC=1)OCC | InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12) | CPJSUEIXXCENMM-UHFFFAOYSA-N | 0 | 101652 | -0.55 | 1 | 15 | CC(=O)NC1C=CC(=CC=1)OCC | CCOc1ccc(NC(C)=O)cc1 | ["CCOc1ccc(NC(C)=O)cc1"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 15 | 1 | |
100018 | 67-66-3 | ClC(Cl)Cl | Chloroform | DTXSID1020306 | DTXCID10306 | DSSTox_Low | ClC(Cl)Cl | InChI=1S/CHCl3/c2-1(3)4/h1H | HEDRZPFGACZZDS-UHFFFAOYSA-N | 0 | 101655 | -0.76 | 1 | 18 | ClC(Cl)Cl | ClC(Cl)Cl | ["ClC(Cl)Cl"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 18 | 1 | |
100026 | 75-25-2 | BrC(Br)Br | Bromoform | DTXSID1021374 | DTXCID401374 | DSSTox_Low | BrC(Br)Br | InChI=1S/CHBr3/c2-1(3)4/h1H | DIKBFYAXUHHXCS-UHFFFAOYSA-N | 0 | 101663 | -0.7 | 1 | 25 | BrC(Br)Br | BrC(Br)Br | ["BrC(Br)Br"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 25 | 1 | |
100027 | 75-35-4 | C=C(Cl)Cl | 1,1-Dichloroethylene | DTXSID8021438 | DTXCID001438 | DSSTox_Low | C=C(Cl)Cl | InChI=1S/C2H2Cl2/c1-2(3)4/h1H2 | LGXVIGDEPROXKC-UHFFFAOYSA-N | 0 | 101664 | -0.72 | 1 | 26 | C=C(Cl)Cl | C=C(Cl)Cl | ["C=C(Cl)Cl"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 26 | 1 | |
100028 | 75-65-0 | CC(C)(C)O | tert-Butyl alcohol | DTXSID8020204 | DTXCID40204 | DSSTox_Low | CC(C)(C)O | InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3 | DKGAVHZHDRPRBM-UHFFFAOYSA-N | 0 | 101665 | -1.13 | 1 | 27 | CC(C)(C)O | CC(C)(C)O | ["CC(C)(C)O"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 27 | 1 | |
100030 | 76-83-5 | ClC(c1ccccc1)(c1ccccc1)c1ccccc1 | Trityl chloride | DTXSID3052511 | DTXCID7031084 | DSSTox_Low | ClC(C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1 | InChI=1S/C19H15Cl/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H | JBWKIWSBJXDJDT-UHFFFAOYSA-N | 0 | 101667 | -0.15 | 1 | 29 | ClC(C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1 | ClC(c1ccccc1)(c1ccccc1)c1ccccc1 | ["ClC(c1ccccc1)(c1ccccc1)c1ccccc1"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 29 | 1 | |
100032 | 78-40-0 | CCOP(=O)(OCC)OCC | Triethyl phosphate | DTXSID8026228 | DTXCID806228 | DSSTox_Low | CCOP(=O)(OCC)OCC | InChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3 | DQWPFSLDHJDLRL-UHFFFAOYSA-N | 0 | 101669 | -1.09 | 1 | 31 | CCOP(=O)(OCC)OCC | CCOP(=O)(OCC)OCC | ["CCOP(=O)(OCC)OCC"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 31 | 1 | |
100036 | 78-79-5 | CC(=C)C=C | Isoprene | DTXSID2020761 | DTXCID20761 | DSSTox_Low | CC(=C)C=C | InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3 | RRHGJUQNOFWUDK-UHFFFAOYSA-N | 0 | 101673 | -0.61 | 1 | 35 | CC(=C)C=C | C=CC(=C)C | ["C=CC(=C)C"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 35 | 1 | |
100040 | 79-34-5 | ClC(Cl)C(Cl)Cl | 1,1,2,2-Tetrachloroethane | DTXSID7021318 | DTXCID201318 | DSSTox_Low | ClC(Cl)C(Cl)Cl | InChI=1S/C2H2Cl4/c3-1(4)2(5)6/h1-2H | QPFMBZIOSGYJDE-UHFFFAOYSA-N | 0 | 101677 | -0.67 | 1 | 39 | ClC(Cl)C(Cl)Cl | ClC(Cl)C(Cl)Cl | ["ClC(Cl)C(Cl)Cl"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 39 | 1 | |
100044 | 80-43-3 | CC(C)(OOC(C)(C)c1ccccc1)c1ccccc1 | Dicumyl peroxide | DTXSID1025017 | DTXCID605017 | DSSTox_Low | CC(C)(OOC(C)(C)C1C=CC=CC=1)C1C=CC=CC=1 | InChI=1S/C18H22O2/c1-17(2,15-11-7-5-8-12-15)19-20-18(3,4)16-13-9-6-10-14-16/h5-14H,1-4H3 | XMNIXWIUMCBBBL-UHFFFAOYSA-N | 0 | 101681 | -0.01 | 1 | 43 | CC(C)(OOC(C)(C)C1C=CC=CC=1)C1C=CC=CC=1 | CC(C)(OOC(C)(C)c1ccccc1)c1ccccc1 | ["CC(C)(OOC(C)(C)c1ccccc1)c1ccccc1"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 43 | 1 | |
100047 | 82-44-0 | O=C1c2cccc(Cl)c2C(=O)c2ccccc12 | 1-Chloroanthraquinone | DTXSID7052571 | DTXCID4031144 | DSSTox_Low | O=C1C2=CC=CC(Cl)=C2C(=O)C2C=CC=CC1=2 | InChI=1S/C14H7ClO2/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7H | BOCJQSFSGAZAPQ-UHFFFAOYSA-N | 0 | 101683 | -0.23 | 1 | 45 | O=C1C2=CC=CC(Cl)=C2C(=O)C2C=CC=CC1=2 | O=C1c2ccccc2C(=O)c2c(Cl)cccc21 | ["O=C1c2ccccc2C(=O)c2c(Cl)cccc21"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 45 | 1 | |
100055 | 85-68-7 | CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1 | Butyl benzyl phthalate | DTXSID3020205 | DTXCID70205 | DSSTox_Low | CCCCOC(=O)C1C=CC=CC=1C(=O)OCC1C=CC=CC=1 | InChI=1S/C19H20O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3 | IRIAEXORFWYRCZ-UHFFFAOYSA-N | 0 | 101691 | -1.03 | 1 | 53 | CCCCOC(=O)C1C=CC=CC=1C(=O)OCC1C=CC=CC=1 | CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1 | ["CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 53 | 1 | |
100056 | 86-30-6 | O=NN(c1ccccc1)c1ccccc1 | N-Nitrosodiphenylamine | DTXSID6021030 | DTXCID001030 | DSSTox_Low | O=NN(C1C=CC=CC=1)C1C=CC=CC=1 | InChI=1S/C12H10N2O/c15-13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H | UBUCNCOMADRQHX-UHFFFAOYSA-N | 0 | 101692 | -0.91 | 1 | 54 | O=NN(C1C=CC=CC=1)C1C=CC=CC=1 | O=NN(c1ccccc1)c1ccccc1 | ["O=NN(c1ccccc1)c1ccccc1"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 54 | 1 | |
100059 | 87-61-6 | Clc1c(Cl)cccc1Cl | 1,2,3-Trichlorobenzene | DTXSID8026193 | DTXCID706193 | DSSTox_High | ClC1C=CC=C(Cl)C=1Cl | InChI=1S/C6H3Cl3/c7-4-2-1-3-5(8)6(4)9/h1-3H | RELMFMZEBKVZJC-UHFFFAOYSA-N | 0 | 101695 | 0.92 | 1 | 57 | ClC1C=CC=C(Cl)C=1Cl | Clc1cccc(Cl)c1Cl | ["Clc1cccc(Cl)c1Cl"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 57 | 1 | |
100061 | 87-82-1 | Brc1c(Br)c(Br)c(Br)c(Br)c1Br | Hexabromobenzene | DTXSID1024128 | DTXCID404128 | DSSTox_Low | BrC1C(Br)=C(Br)C(Br)=C(Br)C=1Br | InChI=1S/C6Br6/c7-1-2(8)4(10)6(12)5(11)3(1)9 | CAYGQBVSOZLICD-UHFFFAOYSA-N | 0 | 101697 | 0.43 | 1 | 59 | BrC1C(Br)=C(Br)C(Br)=C(Br)C=1Br | Brc1c(Br)c(Br)c(Br)c(Br)c1Br | ["Brc1c(Br)c(Br)c(Br)c(Br)c1Br"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 59 | 1 | |
100065 | 88-06-2 | Oc1c(Cl)cc(Cl)cc1Cl | 2,4,6-Trichlorophenol | DTXSID5021386 | DTXCID501386 | DSSTox_High | OC1C(Cl)=CC(Cl)=CC=1Cl | InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H | LINPIYWFGCPVIE-UHFFFAOYSA-N | 0 | 101701 | -0.57 | 1 | 63 | OC1C(Cl)=CC(Cl)=CC=1Cl | Oc1c(Cl)cc(Cl)cc1Cl | ["Oc1c(Cl)cc(Cl)cc1Cl"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 63 | 1 | |
100067 | 88-72-2 | Cc1ccccc1[N+]([O-])=O | 2-Nitrotoluene | DTXSID4025791 | DTXCID005791 | DSSTox_Low | CC1=CC=CC=C1[N+]([O-])=O | InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3 | PLAZTCDQAHEYBI-UHFFFAOYSA-N | 0 | 101703 | -0.48 | 1 | 65 | CC1=CC=CC=C1[N+]([O-])=O | Cc1ccccc1[N+](=O)[O-] | ["Cc1ccccc1[N+](=O)[O-]"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 65 | 1 | |
100069 | 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 | 101705 | -0.46 | 1 | 67 | NC1=CC=CC=C1[N+]([O-])=O | Nc1ccccc1[N+](=O)[O-] | ["Nc1ccccc1[N+](=O)[O-]"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 67 | 1 | |
100072 | 89-63-4 | Nc1ccc(Cl)cc1[N+]([O-])=O | 4-Chloro-2-nitroaniline | DTXSID4030384 | DTXCID2010384 | DSSTox_Low | NC1C=CC(Cl)=CC=1[N+]([O-])=O | InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2 | PBGKNXWGYQPUJK-UHFFFAOYSA-N | 0 | 101708 | -0.96 | 1 | 70 | NC1C=CC(Cl)=CC=1[N+]([O-])=O | Nc1ccc(Cl)cc1[N+](=O)[O-] | ["Nc1ccc(Cl)cc1[N+](=O)[O-]"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 70 | 1 | |
100075 | 90-94-8 | CN(C)c1ccc(cc1)C(=O)c1ccc(cc1)N(C)C | Michler's ketone | DTXSID2020894 | DTXCID80894 | DSSTox_Low | CN(C)C1C=CC(=CC=1)C(=O)C1C=CC(=CC=1)N(C)C | InChI=1S/C17H20N2O/c1-18(2)15-9-5-13(6-10-15)17(20)14-7-11-16(12-8-14)19(3)4/h5-12H,1-4H3 | VVBLNCFGVYUYGU-UHFFFAOYSA-N | 0 | 101711 | -0.77 | 1 | 73 | CN(C)C1C=CC(=CC=1)C(=O)C1C=CC(=CC=1)N(C)C | CN(C)c1ccc(C(=O)c2ccc(N(C)C)cc2)cc1 | ["CN(C)c1ccc(C(=O)c2ccc(N(C)C)cc2)cc1"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 73 | 1 | |
100083 | 92-51-3 | C1CCCCC1C1CCCCC1 | Dicyclohexyl | DTXSID8021802 | DTXCID501802 | DSSTox_Low | C1CCCCC1C1CCCCC1 | InChI=1S/C12H22/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h11-12H,1-10H2 | WVIIMZNLDWSIRH-UHFFFAOYSA-N | 0 | 101719 | 0.38 | 1 | 81 | C1CCCCC1C1CCCCC1 | C1CCC(C2CCCCC2)CC1 | ["C1CCC(C2CCCCC2)CC1"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 81 | 1 | |
100084 | 92-69-3 | Oc1ccc(cc1)-c1ccccc1 | 4-Phenylphenol | DTXSID7021152 | DTXCID601152 | DSSTox_High | OC1C=CC(=CC=1)C1C=CC=CC=1 | InChI=1S/C12H10O/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13H | YXVFYQXJAXKLAK-UHFFFAOYSA-N | 0 | 101720 | -0.81 | 1 | 82 | OC1C=CC(=CC=1)C1C=CC=CC=1 | Oc1ccc(-c2ccccc2)cc1 | ["Oc1ccc(-c2ccccc2)cc1"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 82 | 1 | |
100093 | 95-56-7 | Oc1ccccc1Br | 2-Bromophenol | DTXSID8052641 | DTXCID5031214 | DSSTox_Low | OC1C=CC=CC=1Br | InChI=1S/C6H5BrO/c7-5-3-1-2-4-6(5)8/h1-4,8H | VADKRMSMGWJZCF-UHFFFAOYSA-N | 0 | 101729 | -0.24 | 1 | 91 | OC1C=CC=CC=1Br | Oc1ccccc1Br | ["Oc1ccccc1Br"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 91 | 1 | |
100099 | 95-78-3 | Cc1cc(N)c(C)cc1 | 2,5-Dimethylaniline | DTXSID3026306 | DTXCID606306 | DSSTox_Low | CC1=CC(N)=C(C)C=C1 | InChI=1S/C8H11N/c1-6-3-4-7(2)8(9)5-6/h3-5H,9H2,1-2H3 | VOWZNBNDMFLQGM-UHFFFAOYSA-N | 0 | 101735 | -0.99 | 1 | 97 | CC1=CC(N)=C(C)C=C1 | Cc1ccc(C)c(N)c1 | ["Cc1ccc(C)c(N)c1"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 97 | 1 | |
100112 | 98-54-4 | CC(C)(C)c1ccc(O)cc1 | 4-tert-Butylphenol | DTXSID1020221 | DTXCID90221 | DSSTox_Low | CC(C)(C)C1C=CC(O)=CC=1 | InChI=1S/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3 | QHPQWRBYOIRBIT-UHFFFAOYSA-N | 0 | 101748 | -0.87 | 1 | 110 | CC(C)(C)C1C=CC(O)=CC=1 | CC(C)(C)c1ccc(O)cc1 | ["CC(C)(C)c1ccc(O)cc1"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 110 | 1 | |
100116 | 99-08-1 | Cc1cc(ccc1)[N+]([O-])=O | 3-Nitrotoluene | DTXSID5021831 | DTXCID001831 | DSSTox_Low | CC1=CC(=CC=C1)[N+]([O-])=O | InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3 | QZYHIOPPLUPUJF-UHFFFAOYSA-N | 0 | 101751 | -0.79 | 1 | 113 | CC1=CC(=CC=C1)[N+]([O-])=O | Cc1cccc([N+](=O)[O-])c1 | ["Cc1cccc([N+](=O)[O-])c1"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 113 | 1 | |
100122 | 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 | 101757 | -0.48 | 1 | 119 | [O-][N+](=O)C1C=CC(Cl)=CC=1 | O=[N+]([O-])c1ccc(Cl)cc1 | ["O=[N+]([O-])c1ccc(Cl)cc1"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 119 | 1 | |
100125 | 100-18-5 | CC(C)c1ccc(cc1)C(C)C | 1,4-Diisopropylbenzene | DTXSID2026652 | DTXCID106652 | DSSTox_Low | CC(C)C1C=CC(=CC=1)C(C)C | InChI=1S/C12H18/c1-9(2)11-5-7-12(8-6-11)10(3)4/h5-10H,1-4H3 | SPPWGCYEYAMHDT-UHFFFAOYSA-N | 0 | 101760 | 0.6 | 1 | 122 | CC(C)C1C=CC(=CC=1)C(C)C | CC(C)c1ccc(C(C)C)cc1 | ["CC(C)c1ccc(C(C)C)cc1"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 122 | 1 | |
100129 | 101-53-1 | Oc1ccc(Cc2ccccc2)cc1 | 4-Benzylphenol | DTXSID9047962 | DTXCID5027938 | DSSTox_Low | OC1C=CC(CC2C=CC=CC=2)=CC=1 | InChI=1S/C13H12O/c14-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-9,14H,10H2 | HJSPWKGEPDZNLK-UHFFFAOYSA-N | 0 | 101764 | -0.86 | 1 | 126 | OC1C=CC(CC2C=CC=CC=2)=CC=1 | Oc1ccc(Cc2ccccc2)cc1 | ["Oc1ccc(Cc2ccccc2)cc1"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 126 | 1 | |
100139 | 105-06-6 | C=Cc1ccc(cc1)C=C | 1,4-Divinylbenzene | DTXSID2033863 | DTXCID0013863 | DSSTox_High | C=CC1C=CC(=CC=1)C=C | InChI=1S/C10H10/c1-3-9-5-7-10(4-2)8-6-9/h3-8H,1-2H2 | WEERVPDNCOGWJF-UHFFFAOYSA-N | 0 | 101773 | 0.5 | 1 | 135 | C=CC1C=CC(=CC=1)C=C | C=Cc1ccc(C=C)cc1 | ["C=Cc1ccc(C=C)cc1"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 135 | 1 | |
100142 | 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 | 101776 | 1.1 | 1 | 138 | ClC1C=CC(Cl)=CC=1 | Clc1ccc(Cl)cc1 | ["Clc1ccc(Cl)cc1"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 138 | 1 | |
100145 | 106-93-4 | BrCCBr | 1,2-Dibromoethane | DTXSID3020415 | DTXCID10415 | DSSTox_Low | BrCCBr | InChI=1S/C2H4Br2/c3-1-2-4/h1-2H2 | PAAZPARNPHGIKF-UHFFFAOYSA-N | 0 | 101779 | -0.83 | 1 | 141 | BrCCBr | BrCCBr | ["BrCCBr"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 141 | 1 | |
100149 | 108-36-1 | Brc1cc(Br)ccc1 | 1,3-Dibromobenzene | DTXSID7051555 | DTXCID1030107 | DSSTox_High | BrC1=CC(Br)=CC=C1 | InChI=1S/C6H4Br2/c7-5-2-1-3-6(8)4-5/h1-4H | JSRLURSZEMLAFO-UHFFFAOYSA-N | 0 | 101783 | 1.16 | 1 | 145 | BrC1=CC(Br)=CC=C1 | Brc1cccc(Br)c1 | ["Brc1cccc(Br)c1"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 145 | 1 | |
100154 | 108-67-8 | Cc1cc(C)cc(C)c1 | 1,3,5-Trimethylbenzene | DTXSID6026797 | DTXCID506797 | DSSTox_Low | CC1C=C(C)C=C(C)C=1 | InChI=1S/C9H12/c1-7-4-8(2)6-9(3)5-7/h4-6H,1-3H3 | AUHZEENZYGFFBQ-UHFFFAOYSA-N | 0 | 101788 | 0.4 | 1 | 150 | CC1C=C(C)C=C(C)C=1 | Cc1cc(C)cc(C)c1 | ["Cc1cc(C)cc(C)c1"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 150 | 1 | |
100173 | 117-81-7 | CCCCC(COC(=O)c1ccccc1C(=O)OCC(CCCC)CC)CC | Di(2-ethylhexyl) phthalate | DTXSID5020607 | DTXCID70607 | DSSTox_Low | CCCCC(COC(=O)C1C=CC=CC=1C(=O)OCC(CCCC)CC)CC | InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3 | BJQHLKABXJIVAM-UHFFFAOYSA-N | 0 | 101807 | 0.44 | 1 | 169 | CCCCC(COC(=O)C1C=CC=CC=1C(=O)OCC(CCCC)CC)CC | CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC | ["CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 169 | 1 | |
100177 | 119-12-0 | CCOP(=S)(OC1C=CC(=O)N(N=1)c1ccccc1)OCC | Pyridaphenthion | DTXSID2042355 | DTXCID0022355 | DSSTox_High | CCOP(=S)(OC1C=CC(=O)N(N=1)C1C=CC=CC=1)OCC | InChI=1S/C14H17N2O4PS/c1-3-18-21(22,19-4-2)20-13-10-11-14(17)16(15-13)12-8-6-5-7-9-12/h5-11H,3-4H2,1-2H3 | CXJSOEPQXUCJSA-UHFFFAOYSA-N | 0 | 101811 | -0.7 | 1 | 173 | CCOP(=S)(OC1C=CC(=O)N(N=1)C1C=CC=CC=1)OCC | CCOP(=S)(OCC)Oc1ccc(=O)n(-c2ccccc2)n1 | ["CCOP(=S)(OCC)Oc1ccc(=O)n(-c2ccccc2)n1"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 173 | 1 | |
100181 | 119-64-2 | C1CCCc2ccccc21 | Tetralin | DTXSID1026118 | DTXCID306118 | DSSTox_Low | C1CCCC2C=CC=CC=21 | InChI=1S/C10H12/c1-2-6-10-8-4-3-7-9(10)5-1/h1-2,5-6H,3-4,7-8H2 | CXWXQJXEFPUFDZ-UHFFFAOYSA-N | 0 | 101815 | 0.75 | 1 | 177 | C1CCCC2C=CC=CC=21 | c1ccc2c(c1)CCCC2 | ["c1ccc2c(c1)CCCC2"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 177 | 1 | |
100189 | 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 | 101823 | 0.29 | 1 | 185 | 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_km | opera_km/KM_QR.csv | 185 | 1 | |
100190 | 122-14-5 | Cc1cc(ccc1[N+]([O-])=O)OP(=S)(OC)OC | Fenitrothion | DTXSID4032613 | DTXCID2012613 | DSSTox_Low | CC1=CC(=CC=C1[N+]([O-])=O)OP(=S)(OC)OC | InChI=1S/C9H12NO5PS/c1-7-6-8(4-5-9(7)10(11)12)15-16(17,13-2)14-3/h4-6H,1-3H3 | ZNOLGFHPUIJIMJ-UHFFFAOYSA-N | 0 | 101824 | 0.03 | 1 | 186 | CC1=CC(=CC=C1[N+]([O-])=O)OP(=S)(OC)OC | COP(=S)(OC)Oc1ccc([N+](=O)[O-])c(C)c1 | ["COP(=S)(OC)Oc1ccc([N+](=O)[O-])c(C)c1"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 186 | 1 | |
100192 | 122-39-4 | c1ccccc1Nc1ccccc1 | Diphenylamine | DTXSID4021975 | DTXCID001975 | DSSTox_Low | C1=CC=CC=C1NC1C=CC=CC=1 | InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H | DMBHHRLKUKUOEG-UHFFFAOYSA-N | 0 | 101826 | 0.35 | 1 | 188 | C1=CC=CC=C1NC1C=CC=CC=1 | c1ccc(Nc2ccccc2)cc1 | ["c1ccc(Nc2ccccc2)cc1"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 188 | 1 | |
100193 | 123-48-8 | CC(C)(C)C=C(C)CC(C)(C)C | 2,2,4,6,6-Pentamethylhept-3-ene | DTXSID3051628 | DTXCID8030180 | DSSTox_Low | CC(C)(C)C=C(C)CC(C)(C)C | InChI=1S/C12H24/c1-10(8-11(2,3)4)9-12(5,6)7/h8H,9H2,1-7H3 | NBUMCEJRJRRLCA-UHFFFAOYSA-N | 0 | 101827 | 0.7 | 1 | 189 | CC(C)(C)C=C(C)CC(C)(C)C | CC(=CC(C)(C)C)CC(C)(C)C | ["CC(=CC(C)(C)C)CC(C)(C)C"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 189 | 1 | |
100194 | 124-11-8 | CCCCCCCC=C | 1-Nonene | DTXSID2059562 | DTXCID3033806 | Public_High | CCCCCCCC=C | InChI=1S/C9H18/c1-3-5-7-9-8-6-4-2/h3H,1,4-9H2,2H3 | JRZJOMJEPLMPRA-UHFFFAOYSA-N | 0 | 101828 | 0.52 | 1 | 190 | CCCCCCCC=C | C=CCCCCCCC | ["C=CCCCCCCC"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 190 | 1 | |
100201 | 132-64-9 | c1cccc2oc3ccccc3c21 | Dibenzofuran | DTXSID2021993 | DTXCID801993 | DSSTox_Low | C1=CC=CC2OC3=CC=CC=C3C=21 | InChI=1S/C12H8O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H | TXCDCPKCNAJMEE-UHFFFAOYSA-N | 0 | 101834 | 1.35 | 1 | 196 | C1=CC=CC2OC3=CC=CC=C3C=21 | c1ccc2c(c1)oc1ccccc12 | ["c1ccc2c(c1)oc1ccccc12"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 196 | 1 | |
100202 | 132-65-0 | c1cccc2[s]c3ccccc3c21 | Dibenzothiophene | DTXSID0047741 | DTXCID0027725 | DSSTox_Low | C1=CC=CC2SC3C=CC=CC=3C=21 | InChI=1S/C12H8S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H | IYYZUPMFVPLQIF-UHFFFAOYSA-N | 0 | 101835 | 0.83 | 1 | 197 | C1=CC=CC2SC3C=CC=CC=3C=21 | c1ccc2c(c1)sc1ccccc12 | ["c1ccc2c(c1)sc1ccccc12"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 197 | 1 | |
100210 | 156-43-4 | CCOc1ccc(N)cc1 | 4-Ethoxyaniline | DTXSID0025864 | DTXCID505864 | DSSTox_Low | CCOC1C=CC(N)=CC=1 | InChI=1S/C8H11NO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2,9H2,1H3 | IMPPGHMHELILKG-UHFFFAOYSA-N | 0 | 101843 | -1.24 | 1 | 205 | CCOC1C=CC(N)=CC=1 | CCOc1ccc(N)cc1 | ["CCOc1ccc(N)cc1"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 205 | 1 | |
100217 | 218-01-9 | c1cc2c3ccccc3ccc2c2ccccc21 | Chrysene | DTXSID0022432 | DTXCID702432 | DSSTox_Low | C1=CC2C3C=CC=CC=3C=CC=2C2C=CC=CC=21 | InChI=1S/C18H12/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/h1-12H | WDECIBYCCFPHNR-UHFFFAOYSA-N | 0 | 101850 | 0.59 | 1 | 212 | C1=CC2C3C=CC=CC=3C=CC=2C2C=CC=CC=21 | c1ccc2c(c1)ccc1c3ccccc3ccc21 | ["c1ccc2c(c1)ccc1c3ccccc3ccc21"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 212 | 1 | |
100222 | 298-04-4 | CCSCCSP(=S)(OCC)OCC | Disulfoton | DTXSID0022018 | DTXCID702018 | DSSTox_Low | CCSCCSP(=S)(OCC)OCC | InChI=1S/C8H19O2PS3/c1-4-9-11(12,10-5-2)14-8-7-13-6-3/h4-8H2,1-3H3 | DOFZAZXDOSGAJZ-UHFFFAOYSA-N | 0 | 101855 | 0.03 | 1 | 217 | CCSCCSP(=S)(OCC)OCC | CCOP(=S)(OCC)SCCSCC | ["CCOP(=S)(OCC)SCCSCC"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 217 | 1 | |
100225 | 314-40-9 | CC1NC(=O)N(C(C)CC)C(=O)C=1Br | Bromacil | DTXSID4022020 | DTXCID802020 | DSSTox_High | CC1=NC(=O)N(C(C)CC)C(=O)C1Br | InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5,7H,4H2,1-3H3 | OSOBMCTWSONQHC-UHFFFAOYSA-N | 0 | 101858 | -1.33 | 1 | 220 | CC1=NC(=O)N(C(C)CC)C(=O)C1Br | CCC(C)N1C(=O)N=C(C)C(Br)C1=O | ["CCC(C)N1C(=O)N=C(C)C(Br)C1=O"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 220 | 1 | |
100233 | 333-41-5 | Cc1cc([n]c([n]1)C(C)C)OP(=S)(OCC)OCC | Diazinon | DTXSID9020407 | DTXCID50407 | DSSTox_Low | CC1=CC(=NC(=N1)C(C)C)OP(=S)(OCC)OCC | InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3 | FHIVAFMUCKRCQO-UHFFFAOYSA-N | 0 | 101866 | 0.07 | 1 | 225 | CC1=CC(=NC(=N1)C(C)C)OP(=S)(OCC)OCC | CCOP(=S)(OCC)Oc1cc(C)nc(C(C)C)n1 | ["CCOP(=S)(OCC)Oc1cc(C)nc(C(C)C)n1"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 225 | 1 | |
100236 | 479-27-6 | Nc1cccc2cccc(N)c12 | 1,8-Naphthalenediamine | DTXSID6044432 | DTXCID4024432 | DSSTox_Low | NC1=CC=CC2C=CC=C(N)C1=2 | InChI=1S/C10H10N2/c11-8-5-1-3-7-4-2-6-9(12)10(7)8/h1-6H,11-12H2 | YFOOEYJGMMJJLS-UHFFFAOYSA-N | 0 | 101869 | -0.73 | 1 | 228 | NC1=CC=CC2C=CC=C(N)C1=2 | Nc1cccc2cccc(N)c12 | ["Nc1cccc2cccc(N)c12"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 228 | 1 | |
100237 | 488-23-3 | Cc1ccc(C)c(C)c1C | 1,2,3,4-Tetramethylbenzene | DTXSID4060072 | DTXCID3040645 | Public_High | CC1=CC=C(C)C(C)=C1C | InChI=1S/C10H14/c1-7-5-6-8(2)10(4)9(7)3/h5-6H,1-4H3 | UOHMMEJUHBCKEE-UHFFFAOYSA-N | 0 | 101870 | 1.17 | 1 | 229 | CC1=CC=C(C)C(C)=C1C | Cc1ccc(C)c(C)c1C | ["Cc1ccc(C)c(C)c1C"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 229 | 1 | |
100246 | 541-02-6 | C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1 | Decamethylcyclopentasiloxane | DTXSID1027184 | DTXCID907184 | DSSTox_Low | C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1 | InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3 | XMSXQFUHVRWGNA-UHFFFAOYSA-N | 0 | 101877 | 2.74 | 1 | 236 | C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1 | C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1 | ["C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 236 | 1 | |
100252 | 555-03-3 | COc1cc(ccc1)[N+]([O-])=O | Benzene, 1-methoxy-3-nitro- | DTXSID3060295 | DTXCID3041900 | Public_High | COC1C=C(C=CC=1)[N+]([O-])=O | InChI=1S/C7H7NO3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3 | WGYFINWERLNPHR-UHFFFAOYSA-N | 0 | 101883 | -1.04 | 1 | 242 | COC1C=C(C=CC=1)[N+]([O-])=O | COc1cccc([N+](=O)[O-])c1 | ["COc1cccc([N+](=O)[O-])c1"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 242 | 1 | |
100254 | 575-41-7 | Cc1cc2ccccc2c(C)c1 | 1,3-Dimethylnaphthalene | DTXSID9060360 | DTXCID2042226 | Public_High | CC1C=C2C=CC=CC2=C(C)C=1 | InChI=1S/C12H12/c1-9-7-10(2)12-6-4-3-5-11(12)8-9/h3-8H,1-2H3 | QHJMFSMPSZREIF-UHFFFAOYSA-N | 0 | 101885 | 0.51 | 1 | 244 | CC1C=C2C=CC=CC2=C(C)C=1 | Cc1cc(C)c2ccccc2c1 | ["Cc1cc(C)c2ccccc2c1"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 244 | 1 | |
100290 | 832-69-9 | Cc1cccc2c3ccccc3ccc21 | 1-Methyl phenanthrene | DTXSID6025648 | DTXCID105648 | DSSTox_Low | CC1C=CC=C2C3=CC=CC=C3C=CC2=1 | InChI=1S/C15H12/c1-11-5-4-8-15-13(11)10-9-12-6-2-3-7-14(12)15/h2-10H,1H3 | DOWJXOHBNXRUOD-UHFFFAOYSA-N | 0 | 101921 | 0.63 | 1 | 280 | CC1C=CC=C2C3=CC=CC=C3C=CC2=1 | Cc1cccc2c1ccc1ccccc12 | ["Cc1cccc2c1ccc1ccccc12"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 280 | 1 | |
100291 | 872-05-9 | CCCCCCCCC=C | 1-Decene | DTXSID8027329 | DTXCID507329 | DSSTox_Low | CCCCCCCCC=C | InChI=1S/C10H20/c1-3-5-7-9-10-8-6-4-2/h3H,1,4-10H2,2H3 | AFFLGGQVNFXPEV-UHFFFAOYSA-N | 0 | 101922 | 0.65 | 1 | 281 | CCCCCCCCC=C | C=CCCCCCCCC | ["C=CCCCCCCCC"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 281 | 1 | |
100292 | 877-10-1 | Cc1c(Cl)c(Cl)c(C)c(Cl)c1Cl | 2,3,5,6-Tetrachloro-p-xylene | DTXSID60236565 | DTXCID90159056 | Public_Medium | CC1C(Cl)=C(Cl)C(C)=C(Cl)C=1Cl | InChI=1S/C8H6Cl4/c1-3-5(9)7(11)4(2)8(12)6(3)10/h1-2H3 | CTSQZGJZQUVGBQ-UHFFFAOYSA-N | 0 | 101923 | 1.12 | 1 | 282 | CC1C(Cl)=C(Cl)C(C)=C(Cl)C=1Cl | Cc1c(Cl)c(Cl)c(C)c(Cl)c1Cl | ["Cc1c(Cl)c(Cl)c(C)c(Cl)c1Cl"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 282 | 1 | |
100295 | 883-20-5 | Cc1cc2ccccc2c2ccccc21 | 9-Methylphenanthrene | DTXSID4061258 | DTXCID5048633 | Public_High | CC1=CC2=CC=CC=C2C2=CC=CC=C21 | InChI=1S/C15H12/c1-11-10-12-6-2-3-8-14(12)15-9-5-4-7-13(11)15/h2-10H,1H3 | DALBHIYZSZZWBS-UHFFFAOYSA-N | 0 | 101925 | 0.12 | 1 | 284 | CC1=CC2=CC=CC=C2C2=CC=CC=C21 | Cc1cc2ccccc2c2ccccc12 | ["Cc1cc2ccccc2c2ccccc12"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 284 | 1 | |
100296 | 920-66-1 | OC(C(F)(F)F)C(F)(F)F | 1,1,1,3,3,3-Hexafluoro-2-propanol | DTXSID1022134 | DTXCID902134 | DSSTox_Low | OC(C(F)(F)F)C(F)(F)F | InChI=1S/C3H2F6O/c4-2(5,6)1(10)3(7,8)9/h1,10H | BYEAHWXPCBROCE-UHFFFAOYSA-N | 0 | 101926 | -1.32 | 1 | 285 | OC(C(F)(F)F)C(F)(F)F | OC(C(F)(F)F)C(F)(F)F | ["OC(C(F)(F)F)C(F)(F)F"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 285 | 1 | |
100302 | 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 | 101931 | 2.2 | 1 | 290 | 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_km | opera_km/KM_QR.csv | 290 | 1 | |
100306 | 1460-02-2 | CC(C)(C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C | 1,3,5-Tri-tert-butylbenzene | DTXSID50163255 | DTXCID5085746 | Public_Medium | CC(C)(C)C1C=C(C=C(C=1)C(C)(C)C)C(C)(C)C | InChI=1S/C18H30/c1-16(2,3)13-10-14(17(4,5)6)12-15(11-13)18(7,8)9/h10-12H,1-9H3 | GUFMBISUSZUUCB-UHFFFAOYSA-N | 0 | 101934 | 2.7 | 1 | 293 | CC(C)(C)C1C=C(C=C(C=1)C(C)(C)C)C(C)(C)C | CC(C)(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1 | ["CC(C)(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 293 | 1 | |
100309 | 1570-64-5 | Cc1cc(Cl)ccc1O | 4-Chloro-2-methylphenol | DTXSID5022510 | DTXCID502510 | DSSTox_Low | CC1C=C(Cl)C=CC=1O | InChI=1S/C7H7ClO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,1H3 | RHPUJHQBPORFGV-UHFFFAOYSA-N | 0 | 101937 | -0.83 | 1 | 296 | CC1C=C(Cl)C=CC=1O | Cc1cc(Cl)ccc1O | ["Cc1cc(Cl)ccc1O"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 296 | 1 | |
100310 | 1582-09-8 | CCCN(CCC)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O | Trifluralin | DTXSID4021395 | DTXCID401395 | DSSTox_Low | CCCN(CCC)C1C(=CC(=CC=1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O | InChI=1S/C13H16F3N3O4/c1-3-5-17(6-4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3 | ZSDSQXJSNMTJDA-UHFFFAOYSA-N | 0 | 101938 | 0.62 | 1 | 297 | CCCN(CCC)C1C(=CC(=CC=1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O | CCCN(CCC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-] | ["CCCN(CCC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 297 | 1 | |
100311 | 1634-04-4 | COC(C)(C)C | Methyl tert-butyl ether | DTXSID3020833 | DTXCID30833 | DSSTox_Low | COC(C)(C)C | InChI=1S/C5H12O/c1-5(2,3)6-4/h1-4H3 | BZLVMXJERCGZMT-UHFFFAOYSA-N | 0 | 101939 | -0.88 | 1 | 298 | COC(C)(C)C | COC(C)(C)C | ["COC(C)(C)C"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 298 | 1 | |
100314 | 1712-70-5 | CC(=C)c1ccc(Cl)cc1 | 4-Chloro-alpha-methylstyrene | DTXSID40169024 | DTXCID5091515 | Public_Medium | CC(=C)C1C=CC(Cl)=CC=1 | InChI=1S/C9H9Cl/c1-7(2)8-3-5-9(10)6-4-8/h3-6H,1H2,2H3 | WQDGTJOEMPEHHL-UHFFFAOYSA-N | 0 | 101942 | 1.3 | 1 | 301 | CC(=C)C1C=CC(Cl)=CC=1 | C=C(C)c1ccc(Cl)cc1 | ["C=C(C)c1ccc(Cl)cc1"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 301 | 1 | |
100323 | 1897-45-6 | N#Cc1c(Cl)c(Cl)c(Cl)c(C#N)c1Cl | Chlorothalonil | DTXSID0020319 | DTXCID20319 | DSSTox_Low | N#CC1C(Cl)=C(Cl)C(Cl)=C(C#N)C=1Cl | InChI=1S/C8Cl4N2/c9-5-3(1-13)6(10)8(12)7(11)4(5)2-14 | CRQQGFGUEAVUIL-UHFFFAOYSA-N | 0 | 101950 | 0.27 | 1 | 309 | N#CC1C(Cl)=C(Cl)C(Cl)=C(C#N)C=1Cl | N#Cc1c(Cl)c(Cl)c(Cl)c(C#N)c1Cl | ["N#Cc1c(Cl)c(Cl)c(Cl)c(C#N)c1Cl"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 309 | 1 | |
100336 | 2234-13-1 | Clc1c2c(c(Cl)c(Cl)c1Cl)c(Cl)c(Cl)c(Cl)c2Cl | Octachloronaphthalene | DTXSID6025800 | DTXCID105800 | DSSTox_Low | ClC1C2C(=C(Cl)C(Cl)=C(Cl)C=2Cl)C(Cl)=C(Cl)C=1Cl | InChI=1S/C10Cl8/c11-3-1-2(5(13)9(17)7(3)15)6(14)10(18)8(16)4(1)12 | RTNLUFLDZOAXIC-UHFFFAOYSA-N | 0 | 101962 | 1.62 | 1 | 321 | ClC1C2C(=C(Cl)C(Cl)=C(Cl)C=2Cl)C(Cl)=C(Cl)C=1Cl | Clc1c(Cl)c(Cl)c2c(Cl)c(Cl)c(Cl)c(Cl)c2c1Cl | ["Clc1c(Cl)c(Cl)c2c(Cl)c(Cl)c(Cl)c(Cl)c2c1Cl"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 321 | 1 | |
100348 | 2631-40-5 | CNC(=O)Oc1ccccc1C(C)C | Isoprocarb | DTXSID6042072 | DTXCID4022072 | DSSTox_Low | CNC(=O)OC1C=CC=CC=1C(C)C | InChI=1S/C11H15NO2/c1-8(2)9-6-4-5-7-10(9)14-11(13)12-3/h4-8H,1-3H3,(H,12,13) | QBSJMKIUCUGGNG-UHFFFAOYSA-N | 0 | 101974 | -1.25 | 1 | 333 | CNC(=O)OC1C=CC=CC=1C(C)C | CNC(=O)Oc1ccccc1C(C)C | ["CNC(=O)Oc1ccccc1C(C)C"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 333 | 1 | |
100349 | 2636-26-2 | COP(=S)(Oc1ccc(cc1)C#N)OC | Cyanophos | DTXSID0041806 | DTXCID8021806 | DSSTox_Low | COP(=S)(OC1C=CC(=CC=1)C#N)OC | InChI=1S/C9H10NO3PS/c1-11-14(15,12-2)13-9-5-3-8(7-10)4-6-9/h3-6H,1-2H3 | SCKHCCSZFPSHGR-UHFFFAOYSA-N | 0 | 101975 | 0.23 | 1 | 334 | COP(=S)(OC1C=CC(=CC=1)C#N)OC | COP(=S)(OC)Oc1ccc(C#N)cc1 | ["COP(=S)(OC)Oc1ccc(C#N)cc1"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 334 | 1 | |
100351 | 2921-88-2 | CCOP(=S)(Oc1[n]c(Cl)c(Cl)cc1Cl)OCC | Chlorpyrifos | DTXSID4020458 | DTXCID80458 | DSSTox_Low | CCOP(=S)(OC1=NC(Cl)=C(Cl)C=C1Cl)OCC | InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3 | SBPBAQFWLVIOKP-UHFFFAOYSA-N | 0 | 101977 | 0.77 | 1 | 336 | CCOP(=S)(OC1=NC(Cl)=C(Cl)C=C1Cl)OCC | CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl | ["CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 336 | 1 | |
100356 | 3229-00-3 | BrCC(CBr)(CBr)CBr | Propane, 1,3-dibromo-2,2-bis(bromomethyl)- | DTXSID1062916 | DTXCID9038478 | Public_High | BrCC(CBr)(CBr)CBr | InChI=1S/C5H8Br4/c6-1-5(2-7,3-8)4-9/h1-4H2 | OYSVBCSOQFXYHK-UHFFFAOYSA-N | 0 | 101981 | 0.76 | 1 | 340 | BrCC(CBr)(CBr)CBr | BrCC(CBr)(CBr)CBr | ["BrCC(CBr)(CBr)CBr"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 340 | 1 | |
100357 | 3268-87-9 | Clc1c2Oc3c(Oc2c(Cl)c(Cl)c1Cl)c(Cl)c(Cl)c(Cl)c3Cl | Octachlorodibenzo-p-dioxin | DTXSID4025799 | DTXCID205799 | DSSTox_Low | ClC1C2OC3C(OC=2C(Cl)=C(Cl)C=1Cl)=C(Cl)C(Cl)=C(Cl)C=3Cl | InChI=1S/C12Cl8O2/c13-1-2(14)6(18)10-9(5(1)17)21-11-7(19)3(15)4(16)8(20)12(11)22-10 | FOIBFBMSLDGNHL-UHFFFAOYSA-N | 0 | 101982 | 1.16 | 1 | 341 | ClC1C2OC3C(OC=2C(Cl)=C(Cl)C=1Cl)=C(Cl)C(Cl)=C(Cl)C=3Cl | Clc1c(Cl)c(Cl)c2c(c1Cl)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1O2 | ["Clc1c(Cl)c(Cl)c2c(c1Cl)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1O2"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 341 | 1 | |
100358 | 3296-90-0 | OCC(CBr)(CBr)CO | 2,2-Bis(bromomethyl)-1,3-propanediol | DTXSID9020164 | DTXCID50164 | DSSTox_Low | OCC(CBr)(CBr)CO | InChI=1S/C5H10Br2O2/c6-1-5(2-7,3-8)4-9/h8-9H,1-4H2 | CHUGKEQJSLOLHL-UHFFFAOYSA-N | 0 | 101983 | -1.4 | 1 | 342 | OCC(CBr)(CBr)CO | OCC(CO)(CBr)CBr | ["OCC(CO)(CBr)CBr"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 342 | 1 | |
100360 | 3674-75-7 | CCc1cc2ccccc2c2ccccc21 | Phenanthrene, 9-ethyl- (8CI)(9CI) | DTXSID90190202 | DTXCID60112693 | Public_Medium | CCC1=CC2=CC=CC=C2C2=CC=CC=C21 | InChI=1S/C16H14/c1-2-12-11-13-7-3-4-9-15(13)16-10-6-5-8-14(12)16/h3-11H,2H2,1H3 | ZWANHXINCHPSIK-UHFFFAOYSA-N | 0 | 101985 | 0.29 | 1 | 344 | CCC1=CC2=CC=CC=C2C2=CC=CC=C21 | CCc1cc2ccccc2c2ccccc12 | ["CCc1cc2ccccc2c2ccccc12"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 344 | 1 | |
100384 | 5436-43-1 | Brc1cc(Br)c(cc1)Oc1ccc(Br)cc1Br | 2,2'4,4'-Tetrabromodiphenyl ether | DTXSID3030056 | DTXCID1010056 | DSSTox_Low | BrC1C=C(Br)C=CC=1OC1=CC=C(Br)C=C1Br | InChI=1S/C12H6Br4O/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6H | XYBSIYMGXVUVGY-UHFFFAOYSA-N | 0 | 102004 | 1.6 | 1 | 361 | BrC1C=C(Br)C=CC=1OC1=CC=C(Br)C=C1Br | Brc1ccc(Oc2ccc(Br)cc2Br)c(Br)c1 | ["Brc1ccc(Oc2ccc(Br)cc2Br)c(Br)c1"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 361 | 1 | |
100397 | 10394-57-7 | CCCCc1cc2ccccc2c2ccccc21 | 9-Butylphenanthrene | DTXSID00345600 | DTXCID50296673 | Public_Low | CCCCC1=CC2=CC=CC=C2C2=CC=CC=C21 | InChI=1S/C18H18/c1-2-3-8-14-13-15-9-4-5-10-17(15)18-12-7-6-11-16(14)18/h4-7,9-13H,2-3,8H2,1H3 | BBQLNZRCZBCVPI-UHFFFAOYSA-N | 0 | 102015 | 0.29 | 1 | 372 | CCCCC1=CC2=CC=CC=C2C2=CC=CC=C21 | CCCCc1cc2ccccc2c2ccccc12 | ["CCCCc1cc2ccccc2c2ccccc12"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 372 | 1 | |
100399 | 13116-53-5 | ClC(Cl)(CCl)CCl | 1,2,2,3-Tetrachloropropane | DTXSID5051656 | DTXCID9030208 | DSSTox_Low | ClC(Cl)(CCl)CCl | InChI=1S/C3H4Cl4/c4-1-3(6,7)2-5/h1-2H2 | UDPHJTAYHSSOQB-UHFFFAOYSA-N | 0 | 102017 | -0.28 | 1 | 373 | ClC(Cl)(CCl)CCl | ClCC(Cl)(Cl)CCl | ["ClCC(Cl)(Cl)CCl"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 373 | 1 | |
100403 | 13475-82-6 | CC(CC(C)(C)C)CC(C)(C)C | 2,2,4,6,6-Pentamethylheptane | DTXSID0042034 | DTXCID8022034 | DSSTox_Low | CC(CC(C)(C)C)CC(C)(C)C | InChI=1S/C12H26/c1-10(8-11(2,3)4)9-12(5,6)7/h10H,8-9H2,1-7H3 | VKPSKYDESGTTFR-UHFFFAOYSA-N | 0 | 102020 | 0.72 | 1 | 376 | CC(CC(C)(C)C)CC(C)(C)C | CC(CC(C)(C)C)CC(C)(C)C | ["CC(CC(C)(C)C)CC(C)(C)C"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 376 | 1 | |
100406 | 13674-87-8 | O=P(OC(CCl)CCl)(OC(CCl)CCl)OC(CCl)CCl | TDCPP | DTXSID9026261 | DTXCID206261 | DSSTox_High | O=P(OC(CCl)CCl)(OC(CCl)CCl)OC(CCl)CCl | InChI=1S/C9H15Cl6O4P/c10-1-7(2-11)17-20(16,18-8(3-12)4-13)19-9(5-14)6-15/h7-9H,1-6H2 | ASLWPAWFJZFCKF-UHFFFAOYSA-N | 0 | 102023 | -0.52 | 1 | 379 | O=P(OC(CCl)CCl)(OC(CCl)CCl)OC(CCl)CCl | O=P(OC(CCl)CCl)(OC(CCl)CCl)OC(CCl)CCl | ["O=P(OC(CCl)CCl)(OC(CCl)CCl)OC(CCl)CCl"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 379 | 1 | |
100412 | 15716-08-2 | [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H] | Hexadecane-d34 | DTXSID40486642 | DTXCID40437452 | Public_Low | CCCCCCCCCCCCCCCC | InChI=1S/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3 | DCAYPVUWAIABOU-UHFFFAOYSA-N | 0 | 102028 | 1.47 | 1 | 384 | CCCCCCCCCCCCCCCC | CCCCCCCCCCCCCCCC | ["CCCCCCCCCCCCCCCC"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 384 | 1 | |
100420 | 17088-22-1 | CCc1ccc2ccc3cccc4ccc1c2c34 | DTXSID50878251 | DTXCID501016306 | CCC1C=CC2=CC=C3C=CC=C4C=CC=1C2=C34 | InChI=1S/C18H14/c1-2-12-6-7-15-9-8-13-4-3-5-14-10-11-16(12)18(15)17(13)14/h3-11H,2H2,1H3 | ZWAMZDRREBOHIO-UHFFFAOYSA-N | 0 | 102036 | 0.24 | 1 | 392 | CCC1C=CC2=CC=C3C=CC=C4C=CC=1C2=C34 | CCc1ccc2ccc3cccc4ccc1c2c34 | ["CCc1ccc2ccc3cccc4ccc1c2c34"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 392 | 1 | |||
100426 | 18094-01-4 | CCCCCCCCCCCC(C)=C | 2-Methyl-1-tridecene | DTXSID80171040 | DTXCID7093531 | Public_Medium | CCCCCCCCCCCC(C)=C | InChI=1S/C14H28/c1-4-5-6-7-8-9-10-11-12-13-14(2)3/h2,4-13H2,1,3H3 | VNBHQOHLCULRDN-UHFFFAOYSA-N | 0 | 102040 | 0.73 | 1 | 396 | CCCCCCCCCCCC(C)=C | C=C(C)CCCCCCCCCCC | ["C=C(C)CCCCCCCCCCC"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 396 | 1 | |
100431 | 19408-74-3 | Clc1cc2Oc3cc(Cl)c(Cl)c(Cl)c3Oc2c(Cl)c1Cl | Hexachlorodibenzo-p-dioxin | DTXSID6023781 | DTXCID10677 | DSSTox_Low | ClC1=CC2OC3C=C(Cl)C(Cl)=C(Cl)C=3OC=2C(Cl)=C1Cl | InChI=1S/C12H2Cl6O2/c13-3-1-5-11(9(17)7(3)15)20-12-6(19-5)2-4(14)8(16)10(12)18/h1-2H | LGIRBUBHIWTVCK-UHFFFAOYSA-N | 0 | 102045 | 1.3 | 1 | 401 | ClC1=CC2OC3C=C(Cl)C(Cl)=C(Cl)C=3OC=2C(Cl)=C1Cl | Clc1cc2c(c(Cl)c1Cl)Oc1c(cc(Cl)c(Cl)c1Cl)O2 | ["Clc1cc2c(c(Cl)c1Cl)Oc1c(cc(Cl)c(Cl)c1Cl)O2"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 401 | 1 | |
100437 | 22907-72-8 | CC(C)C1CCC(CC1)C(C)C | 1,4-Di-isopropylcyclohexane | DTXSID70177450 | DTXCID5099941 | Public_Medium | CC(C)C1CCC(CC1)C(C)C | InChI=1S/C12H24/c1-9(2)11-5-7-12(8-6-11)10(3)4/h9-12H,5-8H2,1-4H3 | GMUJGUXGVJZHSK-UHFFFAOYSA-N | 0 | 102051 | 0.97 | 1 | 407 | CC(C)C1CCC(CC1)C(C)C | CC(C)C1CCC(C(C)C)CC1 | ["CC(C)C1CCC(C(C)C)CC1"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 407 | 1 | |
100440 | 25311-71-1 | CCOP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C | Isofenphos | DTXSID8032417 | DTXCID6012417 | DSSTox_Low | CCOP(=S)(NC(C)C)OC1=CC=CC=C1C(=O)OC(C)C | InChI=1S/C15H24NO4PS/c1-6-18-21(22,16-11(2)3)20-14-10-8-7-9-13(14)15(17)19-12(4)5/h7-12H,6H2,1-5H3,(H,16,22) | HOQADATXFBOEGG-UHFFFAOYSA-N | 0 | 102053 | -0.51 | 1 | 409 | CCOP(=S)(NC(C)C)OC1=CC=CC=C1C(=O)OC(C)C | CCOP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C | ["CCOP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 409 | 1 | |
100445 | 26952-20-5 | CCCCC(COC(=O)c1[n]c(Cl)c(Cl)c(N)c1Cl)CC | Picloram-isoctyl | DTXSID3039406 | DTXCID1019406 | DSSTox_Low | CCCCC(COC(=O)C1N=C(Cl)C(Cl)=C(N)C=1Cl)CC | InChI=1S/C14H19Cl3N2O2/c1-3-5-6-8(4-2)7-21-14(20)12-9(15)11(18)10(16)13(17)19-12/h8H,3-7H2,1-2H3,(H2,18,19) | RPDJBUSVCYFTRU-UHFFFAOYSA-N | 0 | 102055 | 0.45 | 1 | 411 | CCCCC(COC(=O)C1N=C(Cl)C(Cl)=C(N)C=1Cl)CC | CCCCC(CC)COC(=O)c1nc(Cl)c(Cl)c(N)c1Cl | ["CCCCC(CC)COC(=O)c1nc(Cl)c(Cl)c(N)c1Cl"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 411 | 1 | |
100456 | 31508-00-6 | Clc1ccc(cc1Cl)-c1cc(Cl)c(Cl)cc1Cl | 2,3',4,4',5-Pentachlorobiphenyl | DTXSID4032116 | DTXCID2012116 | DSSTox_Low | ClC1C=C(C=CC=1Cl)C1C=C(Cl)C(Cl)=CC=1Cl | InChI=1S/C12H5Cl5/c13-8-2-1-6(3-10(8)15)7-4-11(16)12(17)5-9(7)14/h1-5H | IUTPYMGCWINGEY-UHFFFAOYSA-N | 0 | 102061 | 2.19 | 1 | 417 | ClC1C=C(C=CC=1Cl)C1C=C(Cl)C(Cl)=CC=1Cl | Clc1ccc(-c2cc(Cl)c(Cl)cc2Cl)cc1Cl | ["Clc1ccc(-c2cc(Cl)c(Cl)cc2Cl)cc1Cl"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 417 | 1 | |
100458 | 32598-10-0 | Clc1cc(Cl)c(cc1)-c1cc(Cl)c(Cl)cc1 | 2,3',4,4'-Tetrachlorobiphenyl | DTXSID3073472 | DTXCID1038537 | Public_High | ClC1=CC(Cl)=C(C=C1)C1=CC(Cl)=C(Cl)C=C1 | InChI=1S/C12H6Cl4/c13-8-2-3-9(11(15)6-8)7-1-4-10(14)12(16)5-7/h1-6H | RKLLTEAEZIJBAU-UHFFFAOYSA-N | 0 | 102063 | 2.07 | 1 | 419 | ClC1=CC(Cl)=C(C=C1)C1=CC(Cl)=C(Cl)C=C1 | Clc1ccc(-c2ccc(Cl)c(Cl)c2)c(Cl)c1 | ["Clc1ccc(-c2ccc(Cl)c(Cl)c2)c(Cl)c1"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 419 | 1 | |
100460 | 32598-13-3 | Clc1ccc(cc1Cl)-c1cc(Cl)c(Cl)cc1 | 3,3',4,4'-Tetrachlorobinphenyl | DTXSID5022514 | DTXCID102514 | DSSTox_Low | ClC1C=CC(=CC=1Cl)C1=CC(Cl)=C(Cl)C=C1 | InChI=1S/C12H6Cl4/c13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8/h1-6H | UQMGJOKDKOLIDP-UHFFFAOYSA-N | 0 | 102065 | 1.35 | 1 | 421 | ClC1C=CC(=CC=1Cl)C1=CC(Cl)=C(Cl)C=C1 | Clc1ccc(-c2ccc(Cl)c(Cl)c2)cc1Cl | ["Clc1ccc(-c2ccc(Cl)c(Cl)c2)cc1Cl"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 421 | 1 | |
100464 | 33460-02-5 | C1C(CCCC1c1ccccc1)C1CCCCC1 | 3-Phenylbicyclohexyl | DTXSID50399895 | DTXCID20350751 | Public_Low | C1C(CCCC1C1C=CC=CC=1)C1CCCCC1 | InChI=1S/C18H26/c1-3-8-15(9-4-1)17-12-7-13-18(14-17)16-10-5-2-6-11-16/h1,3-4,8-9,16-18H,2,5-7,10-14H2 | ONQUBGYEUGJCEM-UHFFFAOYSA-N | 0 | 102069 | 0.45 | 1 | 425 | C1C(CCCC1C1C=CC=CC=1)C1CCCCC1 | c1ccc(C2CCCC(C3CCCCC3)C2)cc1 | ["c1ccc(C2CCCC(C3CCCCC3)C2)cc1"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 425 | 1 | |
100472 | 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 | 102076 | 3.0 | 1 | 432 | 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_km | opera_km/KM_QR.csv | 432 | 1 | |
100482 | 38380-03-9 | Clc1c(-c2cc(Cl)c(Cl)cc2)c(Cl)ccc1Cl | 2,3,3',4',6-Pentachlorobiphenyl | DTXSID3038307 | DTXCID1018307 | DSSTox_Low | ClC1C=C(C=CC=1Cl)C1=C(Cl)C(Cl)=CC=C1Cl | InChI=1S/C12H5Cl5/c13-7-2-1-6(5-10(7)16)11-8(14)3-4-9(15)12(11)17/h1-5H | ARXHIJMGSIYYRZ-UHFFFAOYSA-N | 0 | 102084 | 2.63 | 1 | 440 | ClC1C=C(C=CC=1Cl)C1=C(Cl)C(Cl)=CC=C1Cl | Clc1ccc(-c2c(Cl)ccc(Cl)c2Cl)cc1Cl | ["Clc1ccc(-c2c(Cl)ccc(Cl)c2Cl)cc1Cl"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 440 | 1 | |
100486 | 38411-22-2 | Clc1ccc(Cl)c(Cl)c1-c1c(Cl)c(Cl)ccc1Cl | 2,2',3,3',6,6'-Hexachlorobiphenyl | DTXSID6073499 | DTXCID9039490 | Public_High | ClC1=CC=C(Cl)C(Cl)=C1C1=C(Cl)C(Cl)=CC=C1Cl | InChI=1S/C12H4Cl6/c13-5-1-3-7(15)11(17)9(5)10-6(14)2-4-8(16)12(10)18/h1-4H | FZFUUSROAHKTTF-UHFFFAOYSA-N | 0 | 102088 | 2.34 | 1 | 444 | ClC1=CC=C(Cl)C(Cl)=C1C1=C(Cl)C(Cl)=CC=C1Cl | Clc1ccc(Cl)c(-c2c(Cl)ccc(Cl)c2Cl)c1Cl | ["Clc1ccc(Cl)c(-c2c(Cl)ccc(Cl)c2Cl)c1Cl"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 444 | 1 | |
100487 | 38411-25-5 | Clc1c(cc(Cl)c(Cl)c1Cl)-c1c(Cl)c(Cl)ccc1Cl | 2,2',3,3',4,5,6'-Heptachlorobiphenyl | DTXSID4074142 | DTXCID4039491 | Public_High | ClC1=C(C=C(Cl)C(Cl)=C1Cl)C1=C(Cl)C(Cl)=CC=C1Cl | InChI=1S/C12H3Cl7/c13-5-1-2-6(14)10(17)8(5)4-3-7(15)11(18)12(19)9(4)16/h1-3H | ZDLMBNHYTPHDLF-UHFFFAOYSA-N | 0 | 102089 | 2.47 | 1 | 445 | ClC1=C(C=C(Cl)C(Cl)=C1Cl)C1=C(Cl)C(Cl)=CC=C1Cl | Clc1cc(-c2c(Cl)ccc(Cl)c2Cl)c(Cl)c(Cl)c1Cl | ["Clc1cc(-c2c(Cl)ccc(Cl)c2Cl)c(Cl)c(Cl)c1Cl"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 445 | 1 | |
100510 | 67614-33-9 | CC(C)C(C(=O)OC(C#N)c1cc(ccc1)Oc1ccccc1)c1ccc(Cl)cc1 | Fenvalerate | DTXSID3020621 | DTXCID201475882 | DSSTox_Low | CC(C)C(C1=CC=C(Cl)C=C1)C(=O)OC(C#N)C1C=C(C=CC=1)OC1C=CC=CC=1 | InChI=1S/C25H22ClNO3/c1-17(2)24(18-11-13-20(26)14-12-18)25(28)30-23(16-27)19-7-6-10-22(15-19)29-21-8-4-3-5-9-21/h3-15,17,23-24H,1-2H3 | NYPJDWWKZLNGGM-UHFFFAOYSA-N | 0 | 102108 | 0.69 | 1 | 464 | CC(C)C(C1=CC=C(Cl)C=C1)C(=O)OC(C#N)C1C=C(C=CC=1)OC1C=CC=CC=1 | CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1 | ["CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 464 | 1 | |
100515 | 52663-69-1 | Clc1c(Cl)c(-c2cc(Cl)c(Cl)cc2Cl)c(Cl)cc1Cl | 2,2',3,4,4',5',6-Heptachlorobiphenyl | DTXSID7074163 | DTXCID3041241 | Public_High | ClC1C=C(Cl)C(C2C=C(Cl)C(Cl)=CC=2Cl)=C(Cl)C=1Cl | InChI=1S/C12H3Cl7/c13-5-2-7(15)6(14)1-4(5)10-8(16)3-9(17)11(18)12(10)19/h1-3H | KQBFUDNJKCZEDQ-UHFFFAOYSA-N | 0 | 102113 | 2.59 | 1 | 469 | ClC1C=C(Cl)C(C2C=C(Cl)C(Cl)=CC=2Cl)=C(Cl)C=1Cl | Clc1cc(Cl)c(-c2c(Cl)cc(Cl)c(Cl)c2Cl)cc1Cl | ["Clc1cc(Cl)c(-c2c(Cl)cc(Cl)c(Cl)c2Cl)cc1Cl"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 469 | 1 | |
100522 | 52663-78-2 | Clc1ccc(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c(Cl)c1Cl | 2,2',3,3',4,4',5,6-Octachlorobiphenyl | DTXSID1074171 | DTXCID2041250 | Public_High | ClC1C=CC(C2C(Cl)=C(Cl)C(Cl)=C(Cl)C=2Cl)=C(Cl)C=1Cl | InChI=1S/C12H2Cl8/c13-4-2-1-3(6(14)7(4)15)5-8(16)10(18)12(20)11(19)9(5)17/h1-2H | JAHJITLFJSDRCG-UHFFFAOYSA-N | 0 | 102120 | 2.54 | 1 | 476 | ClC1C=CC(C2C(Cl)=C(Cl)C(Cl)=C(Cl)C=2Cl)=C(Cl)C=1Cl | Clc1ccc(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c(Cl)c1Cl | ["Clc1ccc(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c(Cl)c1Cl"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 476 | 1 | |
100526 | 52886-35-8 | CC1CCCC(C1)CCCCCC | PUBCHEM_53425803 | DTXSID60698987 | DTXCID00649736 | Public_Low | CC1CCCC(C1)CCCCCC | InChI=1S/C13H26/c1-3-4-5-6-9-13-10-7-8-12(2)11-13/h12-13H,3-11H2,1-2H3 | JDRSBYDVSKONQG-UHFFFAOYSA-N | 0 | 102124 | 0.97 | 1 | 480 | CC1CCCC(C1)CCCCCC | CCCCCCC1CCCC(C)C1 | ["CCCCCCC1CCCC(C)C1"] | valid | 0 | opera_km | opera_km/KM_QR.csv | 480 | 1 |
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OPERA biotransformation half-lives
OPERA experimental endpoint data for biotransformation half-lives. 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_km", "000_KM_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_KM_QR |
train, test | 541 | LogKmHL (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 541 SMILES were read with RDKit.
- 12.7% undefined stereo: 12.7% of molecules have a stereocenter whose configuration is not given, so mirror-image forms cannot be told apart.
- 541 labeled molecules: 541 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 (405 rows), test (136 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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