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EPA VLIVER: The Virtual Liver Project: Modeling Tissue Response To Chemicals Through Multiscale Simul The Virtual Liver Pilot Chemical list consist of matrix of chemicals spanning ToxCast Phase I from two categorizations: a) the in vitro assay results for the 309 chemicals in ToxCast. Phase I can be grouped into seven broad clusters of human nuclear receptor activity, spanning from promiscuous, highly active compounds to compounds with minimal or no activity among any assay and b) a subset of these chemicals can be organized by observed hepatic lesions in chronic rodent toxicity studies (ToxRefDB), with some compounds showing progression toward lesions in both rats and mice, some being species specific, and some having no observed effect in either. To these chemicals EPA add a list of 7 well-known hepatic toxicants, including paracetamol and phenobarbital, for a total of 29 compounds 1 (29 chemicals) download  excel file 
CASEINECSChemical NameSMILES
103-90-2 203-157-54-Acetamidophenolc1(ccc(cc1)O)NC(=O)C
117-81-7 204-211-0Dioctyl PhthalateCCCCC(CC)COC(=O)C1=C(C=CC=C1)C(=O)OCC(CC)CCCC
122-34-9 204-535-2SimazineCCNc1nc(Cl)nc(NCC)n1
131983-72-7 603-543-7TriticonazoleCC1(C)CCC(=Cc2ccc(Cl)cc2)C1(O)Cn3cncn3
1763-23-1 217-179-8Heptadecafluorooctanesulfonic acid solutionOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
1912-24-9 217-617-8AtrazineCCNc1nc(Cl)nc(NC(C)C)n1
23031-36-9 245-387-9PrallethrinCC(=CC1C(C(=O)OC2CC(=O)C(=C2C)CC#C)C1(C)C)C
28434-00-6 249-013-5S-BioallethrinCC(C)=C[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(CC=C)=C2C)C1(C)C
335-67-1 206-397-9Perfluorooctanoic acidOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
3380-34-5 222-182-2IrgasanOc1cc(Cl)ccc1Oc2ccc(Cl)cc2Cl
35554-44-0 252-615-0ImazalilClc1ccc(C(Cn2ccnc2)OCC=C)c(Cl)c1
43121-43-3 256-103-8TriadimefonCC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2
4376-20-9 224-477-1Phthalic Acid, Mono-2-Ethyl Hexyl EsterCCCCC(CC)COC(=O)c1ccccc1C(O)=O
50-06-6 200-007-0PhenobarbitalCCC1(C(=O)NC(=O)NC1(=O))c2ccccc2
50471-44-8 256-599-6VinclozolinCC1(OC(=O)N(C1=O)C1=CC(Cl)=CC(Cl)=C1)C=C
50892-23-4 Pirinixic AcidCc1cccc(Nc2cc(Cl)nc(SCC(O)=O)n2)c1C
52315-07-8 257-842-9CypermethrinCC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2
52645-53-1 258-067-9PermethrinCC1(C)C(C=C(Cl)Cl)C1C(=O)OCC1=CC(OC2=CC=CC=C2)=CC=C1
55-18-5 200-226-1DiethylnitrosoamineCCN(CC)N=O
56-23-5 200-262-8Carbon TetrachlorideClC(Cl)(Cl)Cl
60207-90-1 262-104-4PropiconazoleCCCC1COC(Cn2cncn2)(O1)c3ccc(Cl)cc3Cl
637-07-0 211-277-4ClofibrateCCOC(=O)C(C)(C)Oc1ccc(Cl)cc1
67-66-3 200-663-8ChloroformClC(Cl)Cl
79983-71-4 616-763-3HexaconazoleCCCCC(O)(Cn1cncn1)c2ccc(Cl)cc2Cl
80-05-7 201-245-8Bisphenol AC(C1C=CC(=CC=1)O)(C2=CC=C(C=C2)O)(C)C
84-74-2 201-557-4Dibutyl PhthalateCCCCOC(=O)C1=C(C=CC=C1)C(=O)OCCCC
85509-19-9 617-717-5FlusilazoleC[Si](Cn1cncn1)(c2ccc(F)cc2)c3ccc(F)cc3
88671-89-0 618-198-8MyclobutanilCCCCC(Cn1cncn1)(C#N)c2ccc(Cl)cc2
94361-06-5 619-020-1CyproconazoleCC(C1CC1)C(O)(Cn2cncn2)c3ccc(Cl)cc3
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