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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
107-87-9 203-528-12-PentanoneCCCC(=O)C
107-88-0 203-529-71,3-ButanediolCC(O)CCO
107-92-6 203-532-3Butanoic acidCCCC(=O)O
107-94-8 203-534-43-Chloropropanoic acidOC(=O)CCCl
107-96-0 203-537-03-Mercaptopropanoic acidOC(=O)CCS
107-98-2 203-539-11-Methoxy-2-propanolCOCC(C)O
107868-30-4 ExemestaneO=C3C=C4C(=C)C[C@@H]1[C@H](CC[C@]2(C)C(=O)CC[C@@H]12)[C@@]4(C)C=C3
108-01-0 203-542-8DimethylaminoethanolCN(C)CCO
108-03-2 203-544-91-NitropropaneCCC[N+](=O)[O-]
108-05-4 203-545-4Vinyl acetateCC(=O)OC=C
108-09-8 203-549-61,3-DimethylbutylamineCC(C)CC(C)N
108-10-1 203-550-14-Methyl-2-pentanoneCC(C)CC(=O)C
108-11-2 203-551-74-Methyl-2-pentanolCC(C)CC(C)O
108-16-7 203-556-4DimepranolCC(O)CN(C)C
108032-11-7 Bergenin monohydrateO.Oc1c2c(cc(O)c1OC)C(=O)O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]23
108050-54-0 TilmicosinCN(C)[C@@H]1[C@@H](O)[C@@H](O[C@H](C)[C@H]1O)O[C@H]4[C@@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@@H](C)C(=O)C=CC(C)=C[C@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC)[C@@H](CC)OC(=O)C[C@@H](O)[C@@H]4C
1081-34-1 alpha-Terthiophenec1csc(c1)c2ccc(s2)c3cccs3
17406-45-0 241-429-5alpha-TomatineC[C@H]1CC[C@]2(NC1)O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@H](CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)O[C@@H]7O[C@H](CO)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)[C@H](O)[C@H]7
17411-19-7 DicarbineCc3cc1c(NC2CCN(C)CC12)cc3
51-48-9 200-101-1LevothyroxineN[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O
51-52-5 200-103-26-Propyl-2-thiouracilCCCc1cc(=O)[nH]c(=S)[nH]1
51-55-8 200-104-8AtropineCN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C(CO)c3ccccc3
51-56-9 200-105-3Homatropine hydrobromideCN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C(O)c3ccccc3
51-57-0 200-106-9S-(+)-Methamphetamine hydrochlorideCl.CNC(C)Cc1ccccc1
51-61-6 200-110-0DopamineNCCc1ccc(O)c(O)c1
51481-61-9 257-232-2CimetidineCN\C(=N\C#N)\NCCSCc1nc[nH]c1C
51481-65-3 257-233-8MezlocillinCC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(C3=O)S(=O)(=O)C)c4ccccc4)C(=O)N2[C@H]1C(=O)O
515-03-7 208-194-0SclareolC[C@@](O)(CC[C@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]12C)C=C
515-40-2 208-197-7Benzene, (2-chloro-1,1-dimethylethyl)-CC(C)(CCl)c1ccccc1
515-49-1 208-201-7SulfathioureaNC(=S)NS(=O)(=O)c1ccc(N)cc1
515-57-1 208-202-2MaleylsulfathiazoleOC(=O)\C=C\C(=O)Nc1ccc(cc1)S(=O)(=O)Nc2nccs2
515-64-0 208-204-3SulfisomidineCc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1
515-69-5 208-205-9BisabololCC(=CCC[C@@](C)(O)[C@@H]1CCC(=CC1)C)C
515-74-2 208-208-5Sodium 4-aminobenzenesulfonate[Na+].Nc1ccc(cc1)S(=O)(=O)[O-]
5153-25-3 225-925-92-EthylhexylparabenCCCCC(CC)COC(=O)c1ccc(O)cc1
5153-67-3 (E)-beta-Nitrostyrenec1ccc(cc1)/C=C/[N+](=O)[O-]
5156-58-1 N-(1-Benzyl-4-piperidyl)-N-phenylpropanamide hydrochlorideCl.CCC(=O)N(C2CCN(Cc1ccccc1)CC2)c3ccccc3
51580-86-0 610-700-3Sodium dichloro-s-triazinetrione dihydrateO.[Na+].ClN1C(=O)NC(=O)N(Cl)C1=O
51627-14-6 257-324-2CefatrizineN[C@@H](C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CSc3c[nH]nn3)c4ccc(O)cc4
53152-21-9 258-396-8Buprenorphine hydrochlorideCO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]4Cc5ccc(O)c6O[C@@H]2[C@]3(CCN4CC7CC7)c56
77-90-7 201-067-0Acetyl tributyl citrateCCCCOC(=O)CC(CC(=O)OCCCC)(OC(=O)C)C(=O)OCCCC
77-92-9 201-069-1Citric acidO=C(O)C(O)(CC(=O)O)CC(=O)O
77-93-0 201-070-7Triethyl citrateCCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC
77-99-6 201-074-92-Ethyl-2-(hydroxymethyl)-1,3-propanediolCCC(CO)(CO)CO
7789-41-5 232-164-6Calcium bromideBr[Ca]Br
7790-98-9 232-235-1Ammonium perchlorateCl(=O)(=O)(=O)[O-].[NH4+]
7791-18-6 616-575-1Magnesium chloride hexahydrateO.O.O.O.O.O.Cl[Mg]Cl
7791-25-5 232-245-6Sulfuryl chlorideClS(Cl)(=O)=O
7795-95-1 232-249-81-Octanesulfonyl chlorideCCCCCCCCS(=O)(=O)Cl
78-07-9 201-080-1EthyltriethoxysilaneCCO[Si](OCC)(OCC)CC
78-08-0 201-081-7Ethenyl(triethoxy)silaneCCO[Si](OCC)(OCC)C=C
78-10-4 201-083-8Tetraethyl orthosilicateCCO[Si](OCC)(OCC)OCC
78-11-5 201-084-3Pentaerythritol tetranitrate[O-][N+](=O)OCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-]
78-27-3 201-100-91-EthynylcyclohexanolOC1(CCCCC1)C#C
78-30-8 201-103-5Tri-o-cresyl phosphateCc1ccccc1OP(=O)(Oc2ccccc2C)Oc3ccccc3C
78-35-3 201-108-2Linalyl isobutyrateCC(C)C(=O)OC(C)(CCC=C(C)C)C=C
78-37-5 201-110-3Linalyl cinnamateCC(=CCCC(C)(OC(=O)\C=C\c1ccccc1)C=C)C
78-38-6 201-111-9Diethyl ethylphosphonateCCOP(=O)(CC)OCC
78-40-0 201-114-5Triethyl phosphateCCOP(=O)(OCC)OCC
78-41-1 201-115-0TriparanolCCN(CC)CCOc1ccc(cc1)C(O)(Cc2ccc(Cl)cc2)c3ccc(C)cc3
78-42-2 201-116-6Tris(2-ethylhexyl) phosphateCCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CC)CCCC
78-44-4 201-118-7CarisoprodolCCCC(C)(COC(=O)N)COC(=O)NC(C)C
78-48-8 201-120-8TribufosCCCCSP(=O)(SCCCC)SCCCC
78-51-3 201-122-9Tris(2-butoxyethyl) phosphateCCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC
78-59-1 201-126-0IsophoroneCC1=CC(=O)CC(C)(C)C1
78-63-7 201-128-12,5-Dimethyl-2,5-di-(tert-butylperoxy)hexaneCC(C)(C)OOC(C)(C)CCC(C)(C)OOC(C)(C)C
78-67-1 201-132-32,2'-Azobis(2-methylpropanenitrile)CC(C)(N=NC(C)(C)C#N)C#N
78-69-3 201-133-93,7-Dimethyl-3-octanolCCC(C)(O)CCCC(C)C
78-70-6 201-134-4LinaloolCC(=CCCC(C)(C=C)O)C
78-76-2 201-140-72-BromobutaneCCC(C)Br
78-79-5 201-143-3IsopreneCC(=C)C=C
78-82-0 201-147-52-MethylpropanenitrileCC(C)C#N
78-83-1 201-148-02-Methyl-1-propanolCC(C)CO
78-84-2 201-149-62-MethylpropanalCC(C)C=O
78-86-4 201-151-72-ChlorobutaneCCC(C)Cl
780-69-8 212-305-8Triethoxy(phenyl)silaneCCO[Si](OCC)(OCC)c1ccccc1
781-73-7 212-310-52-AcetylfluoreneCC(=O)C1=CC=C2C(=Cc3ccccc23)C1
78110-38-0 278-839-9AztreonamC[C@H]1[C@H](NC(=O)\C(=N/OC(C)(C)C(=O)O)\c2csc(N)n2)C(=O)N1S(=O)(=O)O
78218-09-4 DazoxibenO=C(O)c2ccc(OCCn1ccnc1)cc2
78266-06-5 278-877-6MebrofeninCc1cc(C)c(NC(=O)CN(CC(=O)O)CC(=O)O)c(C)c1Br
78281-72-8 NepafenacNc1c(cccc1CC(N)=O)C(=O)c2ccccc2
78415-72-2 278-903-6MilrinoneCC1=C(C=C(C#N)C(=O)N1)c2ccncc2
78416-81-6 Trequinsin hydrochlorideCl.Cc4cc(C)cc(C)c4\N=C2/C=C1c3cc(OC)c(OC)cc3CCN1C(=O)N2C
78439-06-2 616-626-8Ceftazidime pentahydrateCC(C)(O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccccc3)\c4csc(N)n4)C(=O)O
78473-71-9 EnterolactoneOc1cccc(c1)C[C@H]3C(=O)OC[C@@H]3Cc2cc(O)ccc2
78491-02-8 278-928-2Diazolidinyl ureaOCNC(=O)N(CO)C1N(CO)C(=O)N(CO)C1=O
785-30-8 212-321-54,4'-DiaminobenzanilideNc1ccc(NC(=O)c2ccc(N)cc2)cc1
78587-05-0 616-638-3HexythiazoxC[C@@H]1[C@H](SC(=O)N1C(=O)NC2CCCCC2)c3ccc(Cl)cc3
78590-17-7 Sodium prasterone sulfate dihydrate[Na+].O.O.[O-]S(=O)(=O)O[C@H]4CC[C@@]2(C)C(=CC[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]12)C4
786-19-6 212-324-1CarbophenothionCCOP(=S)(OCC)SCSc1ccc(Cl)cc1
78613-35-1 AmorolfineC[C@H]2CN(CC(C)Cc1ccc(cc1)C(C)(C)CC)C[C@@H](C)O2
78649-41-9 IomeprolIc1c(c(I)c(c(I)c1N(C)C(=O)CO)C(=O)NCC(O)CO)C(=O)NCC(O)CO
78712-43-3 928-470-0Ozagrel hydrochlorideCl.O=C(O)/C=C/c2ccc(Cn1ccnc1)cc2
78755-81-4 616-650-9FlumazenilCCOC(=O)c1ncn2c1CN(C)C(=O)c3cc(F)ccc23
78761-38-3 (2E)-3-Phenylprop-2-en-1-yl propanoateCCC(=O)OC\C=C\c1ccccc1
79-92-5 201-234-8Bicyclo[2.2.1]heptane, 2,2-dimethyl-3-methylene-CC1(C)C2CCC(C2)C1=C
79-94-7 201-236-93,3.,5,5.-Tetrabromobisphenol AOc(c(cc(c1)C(c(cc(c(O)c2Br)Br)c2)(C)C)Br)c1Br
79902-63-9 616-751-8SimvastatinCCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12
79917-89-8 1-Methyl-3-propylimidazolium chlorideCl.CCCN1C=CN(C)C1
79917-90-1 1-Butyl-3-methylimidazolium chloride[Cl-].CCCCn1cc[n+](C)c1
79944-58-4 Idazoxanc1ccc2OC(COc2c1)C3=NCCN3
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