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TOX21 LIST1: Tox21 Chemical Inventory for High-Throughput Screening Tox21 is a collaboration among multiple federal Agencies -- EPA's National Center for Computational Toxicology, the National Institutes of Environmental Health Sciences (NIEHS)/National Toxicology Program (NTP), the National Institutes of Health/National Human Genome Research Institute/NIH Chemical Genomics Center (NCGC), and the U.S. Food and Drug Administration (FDA) - working together to develop, validate and translate innovative, high-throughput screening (HTS) chemical testing methods to characterize key steps in toxicity pathways. The goals of the .Tox21 Community. are to investigate the use of these new tools to prioritize substances for further in-depth toxicological evaluation, identify mechanisms of action for further investigation, and develop predictive models for in vivo biological response. The full Tox21 chemical inventory is currently undergoing screening (as of Nov 2011) at the NCGC's Tox21 HTS Robotics Facility . All HTS assay results are to be publicly released after quality review through various public database venues (EPA ACToR, NIEHS CEBS, NCGC Tox21 Browser, and PubChem). In addition, all parent Tox21 solution plates are undergoing analytical QC (LC MS and follow-up GC MS) in association with testing to assess compound sample purity, identity, concentration, and stability. The Tox21 effort represents the largest and most comprehensive evaluation of the interaction of a wide range of environmental and commercial chemicals with putative and known toxicity pathways. The effort is helping to pave the way for the use of HTS tools in hazard identification, chemical prioritization, and risk assessment. For further information on the Tox21 HTS testing program, see Source Websites. 1 (8198 chemicals) download  excel file 
CASEINECSChemical NameSMILES
108-16-7 203-556-4DimepranolCC(O)CN(C)C
108-18-9 203-558-5DiisopropylamineCC(C)NC(C)C
108-19-0 203-559-0Imidodicarbonic diamideNC(=O)NC(=O)N
108-20-3 203-560-6Isopropyl etherCC(C)OC(C)C
108-21-4 203-561-1Isopropyl acetateCC(C)OC(=O)C
108-22-5 203-562-7Isopropenyl acetateCC(=C)OC(=O)C
108-24-7 203-564-8Acetic anhydrideCC(=O)OC(=O)C
108-29-2 203-569-54-PentanolideCC1CCC(=O)O1
108-30-5 203-570-0Succinic anhydrideO=C1CCC(=O)O1
108-31-6 203-571-62,5-FurandioneO=C1OC(=O)C=C1
108-32-7 203-572-1Propylene carbonateO=C1OCCCO1
108-38-3 203-576-31,3-DimethylbenzeneCc1cccc(C)c1
108-39-4 203-577-93-MethylphenolCc1cccc(O)c1
108-42-9 203-581-03-ChloroanilineNc1cccc(Cl)c1
108-43-0 203-582-63-ChlorophenolOc1cccc(Cl)c1
108-44-1 203-583-13-MethylanilineCc1cccc(N)c1
108-45-2 203-584-71,3-BenzenediamineNc1cccc(N)c1
108-46-3 203-585-2ResorcinolOc1cccc(O)c1
108-55-4 203-593-6Glutaric anhydrideOC(=O)CCCC(=O)OC(=O)CCCC(=O)O
108-59-8 203-597-8Dimethyl malonateCOC(=O)CC(=O)OC
108-60-1 203-598-3Bis(2-chloro-1-methylethyl) etherCC(CCl)OC(C)CCl
108-64-5 203-602-3Ethyl isovalerateCCOC(=O)CC(C)C
108-65-6 203-603-91-Methoxy-2-propyl acetateCOCC(C)OC(=O)C
108-67-8 203-604-41,3,5-TrimethylbenzeneCc1cc(C)cc(C)c1
108-68-9 203-606-53,5-DimethylphenolCc1cc(C)cc(O)c1
108-69-0 203-607-03,5-DimethylanilineCc1cc(C)cc(N)c1
108-70-3 203-608-61,3,5-TrichlorobenzeneClc1cc(Cl)cc(Cl)c1
108-77-0 203-614-92,4,6-Trichloro-s-triazineClc1nc(Cl)nc(Cl)n1
108-78-1 203-615-4MelamineNc1nc(N)nc(N)n1
108-80-5 203-618-0Cyanuric acidOc1nc(O)nc(O)n1
108-82-7 203-619-62,6-Dimethyl-4-heptanolCC(C)CC(O)CC(C)C
108-83-8 203-620-1Diisobutyl ketoneCC(C)CC(=O)CC(C)C
108-86-1 203-623-8BromobenzeneBrc1ccccc1
108-88-3 203-625-9TolueneCc1ccccc1
108-89-4 203-626-44-MethylpyridineCc1ccncc1
108-90-7 203-628-5ChlorobenzeneClc1ccccc1
108-91-8 203-629-0CyclohexylamineNC1CCCCC1
108-93-0 203-630-6CyclohexanolOC1CCCCC1
108-94-1 203-631-1CyclohexanoneO=C1CCCCC1
108-95-2 203-632-7PhenolOc(cccc1)c1
108-98-5 203-635-3BenzenethiolSc1ccccc1
108-99-6 203-636-93-MethylpyridineCc1cccnc1
108171-26-2 600-857-6Chlorinated paraffins: C12, 60% chlorineCCC(Cl)C(Cl)C(Cl)CC(Cl)C(Cl)C(C)Cl
108203-70-9 1-Butyl-2,3-dimethylimidazolium iodide[I-].CCCCn1cc[n+](C)c1C
1083-27-8 HexylparabenOc1ccc(cc1)C(=O)OCCCCCC
1083-57-4 214-109-83-Hydroxy-4-butyrophenetidideCCOc1ccc(NC(=O)CC(C)O)cc1
108319-06-8 TemafloxacinFc1ccc(c(F)c1)N2C=C(C(=O)O)C(=O)c3cc(F)c(cc23)N4CC(C)NCC4
1084-65-7 214-112-4MeticraneCc1cc2CCCS(=O)(=O)c2cc1S(=O)(=O)N
108419-33-6 Acetic acid, C8-10-branched alkyl esters, C9-richO=C(C)OCCC(C)C(CC)CC
1085-12-7 214-115-0HeptylparabenCCCCCCCOC(=O)c1ccc(O)cc1
1085-98-9 214-118-7DichlofluanidCN(C)S(=O)(=O)N(SC(F)(Cl)Cl)c1ccccc1
108612-45-9 MizolastineO=C1C=CN=C(N1)N(C)C2CCN(CC2)c4nc5ccccc5n4Cc3ccc(F)cc3
1088-11-5 214-123-4DesmethyldiazepamClc1ccc2NC(=O)CN=C(c3ccccc3)c2c1
108929-04-0 Epinastine hydrochlorideCl.NC2=NCC3c4ccccc4Cc1ccccc1N23
109-02-4 203-640-04-MethylmorpholineCN1CCOCC1
109-06-8 203-643-72-MethylpyridineCc1ccccn1
109-09-1 203-646-32-ChloropyridineClc1ccccn1
109-16-0 203-652-6Triethylene glycol dimethacrylateCC(=C)C(=O)OCCOCCOCCOC(=O)C(C)=C
109-17-1 203-653-1Tetraethyleneglycol dimethacrylateCC(=C)C(=O)OCCOCCOCCOCCOC(=O)C(=C)C
109-29-5 203-662-0Oxacycloheptadecan-2-oneO=C1CCCCCCCCCCCCCCCO1
109-31-9 203-664-1Dihexyl nonanedioateCCCCCCOC(=O)CCCCCCCC(=O)OCCCCCC
109-42-2 203-670-4Butyl undec-10-enoateCCCCOC(=O)CCCCCCCCC=C
109-43-3 203-672-5Dibutyl decanedioateCCCCOC(=O)CCCCCCCCC(=O)OCCCC
109-46-6 203-674-6N,N'-DibutylthioureaCCCCNC(=S)NCCCC
109-52-4 203-677-2Pentanoic acidCCCCC(=O)O
109-53-5 203-678-8Propane, 1-(ethenyloxy)-2-methyl-CC(C)COC=C
109-55-7 203-680-93-(Dimethylamino)propylamineCN(C)CCCN
109-57-9 203-683-5AllylthioureaNC(=S)NCC=C
109-59-1 203-685-6Ethanol, 2-(1-methylethoxy)-CC(C)OCCO
109-60-4 203-686-1Propyl acetateCCCOC(=O)C
109-64-8 203-690-31,3-DibromopropaneBrCCCBr
109-66-0 203-692-4PentaneCCCCC
109-67-1 203-694-51-PenteneCCCC=C
109-69-3 203-696-61-ChlorobutaneCCCCCl
109-73-9 203-699-2ButylamineCCCCN
109-77-3 203-703-2PropanedinitrileN#CCC#N
109-79-5 203-705-31-ButanethiolCCCCS
1092351-67-1 PP242Oc1cc2cc(nc2cc1)c4nn(c3ncnc(N)c34)C(C)C
109293-98-3 Diflufenzopyr-sodium[Na+].Fc1cc(cc(F)c1)NC(=O)N\N=C(/C)c2ncccc2C([O-])=O
1093-58-9 214-133-9ClostebolC[C@]12CC[C@H]3[C@@H](CCC4=C(Cl)C(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
1094-08-2 214-134-4Ethopropazine hydrochlorideCCN(CC)C(C)CN1c2ccccc2Sc3ccccc13
1095-90-5 214-140-7Methadone hydrochlorideCl.CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
109543-76-2 RomazaritO=C(O)C(C)(C)OCc1oc(nc1C)c2ccc(Cl)cc2
109732-56-1 Dimethyl(2-phenoxyethyl)-2-thenylammonium iodide[I-].C[N+](C)(Cc1cccs1)CCOc2ccccc2
109826-26-8 ZaldarideO=C2Nc1ccccc1N2C3CCN(CC3)CC5(C)OCc6ccccc6n4cccc45
112965-21-6 601-218-4CalcipotrieneC[C@H](\C=C\[C@@H](O)C1CC1)[C@H]2CC[C@H]3\C(=C\C=C/4\C[C@@H](O)C[C@H](O)C4=C)\CCC[C@]23C
113-07-5 204-022-3Doxapram hydrochlorideCCN1CC(CCN2CCOCC2)C(C1=O)(c3ccccc3)c4ccccc4
113-24-6 204-024-4Sodium pyruvateCC(=O)C(=O)O
113-38-2 204-026-5Estradiol dipropionateCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(OC(=O)CC)ccc4[C@H]3CC[C@]12C
113-42-8 204-027-0MethergineCC[C@@H](CO)NC(=O)[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34
113-48-4 204-029-1MGK-264CCCCC(CC)CN1C(=O)C2C3CC(C=C3)C2C1=O
113-52-0 204-030-7Imipramine hydrochlorideCN(C)CCCN1c2ccccc2CCc3ccccc13
113-59-7 204-032-8ChlorprothixeneCN(C)CC\C=C/1\c2ccccc2Sc3ccc(Cl)cc13
1131-18-6 214-463-33-Methyl-1-phenyl-1H-pyrazol-5-amineCc1cc(N)n(n1)c2ccccc2
113136-77-9 601-236-2CyclanilideOC(=O)C1(CC1)C(=O)Nc2ccc(Cl)cc2Cl
1132-61-2 214-478-54-Morpholinepropanesulfonic acidOS(=O)(=O)CCCN1CCOCC1
1134-04-9 214-481-12,3,4,5-Tetrachloro-6-(trichloromethyl)pyridineClc1nc(c(Cl)c(Cl)c1Cl)C(Cl)(Cl)Cl
1134-23-2 214-482-7CycloateC1(N(C(SCC)=O)CC)CCCCC1
1134-47-0 214-486-9BaclofenNCC(CC(=O)O)c1ccc(Cl)cc1
1135-66-6 214-494-2(-)-IsolongifoleneCC1(C)CCC=C2C(C)(C)[C@H]3CCC12C3
113507-06-5 MoxidectinCC(C)\C=C(/C)[C@H]5O[C@]4(O[C@H]1C[C@H](OC(=O)[C@@H]2C=C(C)[C@@H](O)[C@H]3OCC(=CC=C[C@H](C)CC(C)=CC1)[C@@]23O)C4)C\C(=N\OC)[C@@H]5C
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