| The following list of PBT compounds is divided into six subsets (A-F), with 4-5 compounds each, for use in PredictBT Workshop 4 Prework. The compounds were selected from a larger list by eliminating compounds containing metals or metalloids, very simple compounds, or compounds already found in the UM-BBD. SMILES string format is described on the SSMILES Home Page from Daylight Chemical Information Systems, Inc. |
| SMILES string | Name |
| A | |
| N(c(ccc(Nc(cccc1)c1)c2)c2)c(cccc3)c3 | N,N'-diphenyl-1,4-benzenediamine |
| C(=C(C(=C(Cl)Cl)Cl)Cl)(Cl)Cl | 1,1,2,3,4,4-hexachloro-1,3-butadiene |
| n(c(c(s1)ccc2)c2)c1SNC(C)(C)C | N-(1,1dimethylethyl)-2-benzothiazolesulfenamide |
| Nc(c(cc(c1)C)C)c1 | 2,4-dimethylbenzenamine |
| Oc(c(cc(c1)C(C)(C)C)C(C)(C)C)c1 | 2,4-bis-(1,1-dimethylethyl)phenol |
| B | |
| O=C(OC(C)C)CCCCCCCCCCCCCCC | Hexadecanoic acid, 1-methylethyl ester |
| OCC#C | 2-Propyn-1-ol |
| ClC2=C(Cl)C3(Cl)C1COS(=O)OCC1C2(Cl)C3(Cl)Cl | Endosulfan |
| OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl | Dicofol |
| O=C(OC(=O)c1c(c(c(c2Cl)Cl)Cl)Cl)c12 | 4,5,6,7-tetrachloro-1,3-isobenzofurandione |
| C | |
| Sc(c(c(c(c1Cl)Cl)Cl)Cl)c1Cl | pentachlorobenzenethiol |
| C(CCCCCCCCCC1)C1 | cyclododecane |
| c(P(c(cccc1)c1)c(cccc2)c2)(cccc3)c3 | triphenylphosphine |
| O(c(c(c(c(c1Br)Br)Br)Br)c1Br)c(c(c(c(c2Br)Br)Br)Br)c2Br | 1,1'-oxybis-2,3,4,5,6-pentabromobenzene |
| O(CC(c(c1cc(c2C(C3C)(C)C)C3(C)C)c2)C)C1 | 1,3,4,6,7,8-hexahydro-4,6,6,7,8,8-hexamethylcyclopenta-g-2-benzopyran |
| D | |
| O=C(c(c(cc(c1C(CC2C)(C)C)C2(C)C)C)c1)C | 1-(5,6,7,8-tetrahydro-3,5,5,6,8,8-hexamethyl)-2-naphthalenylethanone |
| N(=O)(=O)c(ccc(Oc(c(cc(c1)Cl)Cl)c1)c2)c2 | 2,4-dichloro-1-(4-nitrophenoxy)benzene |
| O(c(cccc1)c1)P(Oc(cccc2)c2)Oc(cccc3)c3 | phosphorous acid triphenyl ester |
| BrC(C(Br)CCC(Br)C(Br)CCC(Br)C(Br)C1)C1 | 1,2,5,6,9,10-hexabromocyclododecane |
| N(=O)(=O)c(ccc(c1N(=O)(=O))C)c1 | 1-methyl-2,4-dinitrobenzene |
| E | |
| C(=CCCC=CCCC=CC1)C1 | 1,5,9-cyclododecatriene |
| n(c(c(s1)ccc2)c2)c1SN(C(CCCC3)C3)C(CCCC4)C4 | N,N-dicyclohexyl-2-benzothiazolesulfenamide |
| Oc(c(ccc1)C(C)(C)C)c1C(C)(C)C | 2,6-bis-(1,1dimethylethyl)phenol |
| CNC(=O)C=C(C)OP(=O)(OC)OC | Monocrotophos |
| F | |
| O=C(OC)CCc(cc(c(O)c1C(C)(C)C)C(C)(C)C)c1 | 3,5-bis-(1,1dimethylethyl)-4-hydroxymethylbenzenepropanoic acid |
| Oc(c(cc(c1C)C(C)(C)C)C(C)(C)C)c1 | 2,4-bis-(1,1dimethylethyl)-5-methylphenol |
| O(c(c(cc(c1)Cl)Cl)c1)c(ccc(N)c2)c2 | 4-(2,4dichlorophenoxy)benzenamine |
| c1ccc(cc1)c2ccc(cc2)c3ccccc3 | Terphenyl |
| Oc1ccc(cc1)CCCCCCCCC | nonylphenol |
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