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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
4408-78-0 224-558-1Phosphonoacetic acidOC(=O)CP(=O)(O)O
4418-26-2 224-580-1Sodium dehydroacetateC\C(=C/1\C(=O)OC(=CC1=O)C)\O
4419-39-0 224-585-9BeclomethasoneC[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
4420-74-0 224-588-53-MercaptopropyltrimethoxysilaneCO[Si](CCCS)(OC)OC
4422-95-1 224-594-81,3,5-Benzenetricarbonyl trichlorideClC(=O)c1cc(cc(c1)C(=O)Cl)C(=O)Cl
443-48-1 207-136-1MetronidazoleCc1ncc([N+](=O)[O-])n1CCO
443-72-1 207-137-7(N-6)-MethyladenineCNc1[nH]cnc2ncnc12
443-79-8 207-139-8DL-IsoleucineCCC(C)C(N)C(=O)O
4433-79-8 224-638-6N-(4-Chloro-2,5-dimethoxyphenyl)-3-oxobutanamideCOc1cc(NC(=O)CC(=O)C)c(OC)cc1Cl
4437-51-8 224-651-73,4-HexanedioneCCC(=O)C(=O)CC
4437-85-8 Butylene carbonateO=C1OCC(CC)O1
4438-22-6 Atropine N-oxideC[N+]2([O-])[C@H]1C[C@@H](C[C@@H]2CC1)OC(=O)C(CO)c3ccccc3
443913-73-3 VandetanibCN4CCC(COc2cc3ncnc(Nc1ccc(Br)cc1F)c3cc2OC)CC4
444610-91-7 (2-ethyl-4-{[(4-{[4-(4-methoxyphenyl)piperazin-1-yl]methyl}-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl)methyl]sulfanyl}phenoxy)acetic acidO=C(O)COc1ccc(cc1CC)SCc4sc(nc4CN2CCN(CC2)c3ccc(OC)cc3)c5ccc(cc5)C(F)(F)F
444731-52-6 PazopanibNS(=O)(=O)c1cc(ccc1C)Nc2nccc(n2)N(C)Cc3ccc4c(C)n(C)nc4c3
4449-51-8 CyclopamineCC4=C5C[C@@H]1[C@@]6(C)CC[C@H](O)CC6=CC[C@H]1[C@@H]5CC[C@@]24O[C@@H]3C[C@H](C)CN[C@H]3[C@H]2C
445295-04-5 (2R)-2-{4-[({[2-(1,3-benzodioxol-5-yloxy)pyridin-3-yl]carbonyl}amino)methyl]-3-fluorophenoxy}propanoic acidO=C(O)[C@@H](C)Oc4ccc(CNC(=O)c3cccnc3Oc1ccc2OCOc2c1)c(F)c4
4454-05-1 224-698-32-Methoxy-3,4-dihydro-2H-pyranCOC1CCC=CO1
4455-26-9 224-703-9N-MethyldioctylamineCCCCCCCCN(C)CCCCCCCC
446-35-5 207-167-02,4-Difluoronitrobenzene[O-][N+](=O)c1ccc(F)cc1F
446-72-0 207-174-9GenisteinOc1ccc(cc1)C2=COc3cc(O)cc(O)c3C2=O
446-86-6 207-175-4AzathioprineCn1cnc(c1Sc2ncnc3nc[nH]c23)[N+](=O)[O-]
4460-86-0 224-713-32,4,5-TrimethoxybenzaldehydeCOc1cc(OC)c(C=O)cc1OC
4468-42-2 3-PhenylhexaneCCC(CCC)c1ccccc1
447-41-6 207-182-2NylidrinCC(CCc1ccccc1)NC(C)C(O)c2ccc(O)cc2
448245-52-1 1-Butyl-3-methylimidazolium dicyanamideCCCCn1cc[n+](C)c1.N#C\N=C=[N-]
44860-68-6 256-166-12,2'-(Methanediyldisulfanediyl)diethanolOCCSCSCCO
44992-01-0 256-176-6Ethanaminium, N,N,N-trimethyl-2-[(1-oxo-2-propenyl)oxy]-, chloride[Cl-].C[N+](C)(C)CCOC(=O)C=C
4501-58-0 224-815-8[(1R)-2,2,3-Trimethylcyclopent-3-en-1-yl]acetaldehydeCC1=CC[C@H](CC=O)C1(C)C
451-40-1 207-193-21,2-DiphenylethanoneO=C(Cc1ccccc1)c2ccccc2
452-35-7 207-199-5EthoxzolamideCCOc1ccc2nc(sc2c1)S(=O)(=O)N
452-86-8 207-214-54-MethylcatecholCc1ccc(O)c(O)c1
4532-64-3 224-870-82,3-ButanedithiolCC(S)C(C)S
4536-23-6 224-883-92-Methylhexanoic acidCCCCC(C)C(=O)O
4536-30-5 224-886-52-(Dodecyloxy)ethanolCCCCCCCCCCCCOCCO
4544-15-4 Piperilate hydrochlorideCl.OC(c1ccccc1)(c2ccccc2)C(=O)OCCN3CCCCC3
4553-62-2 224-923-52-MethylpentanedinitrileCC(CCC#N)C#N
4559-86-8 224-929-81,1,3,3-TetrabutylureaCCCCN(CCCC)C(=O)N(CCCC)CCCC
456-59-7 207-271-6CyclandelateCC1CC(CC(C)(C)C1)OC(=O)C(O)c2ccccc2
4564-87-8 Carbomycin ACC(C)CC(=O)O[C@H]1[C@H](C)O[C@H](C[C@@]1(C)O)O[C@@H]4[C@@H](C)O[C@@H](O[C@@H]2[C@@H](OC)[C@H](OC(C)=O)CC(=O)O[C@H](C)CC3OC3C=CC(=O)[C@H](C)C[C@@H]2CC=O)[C@H](O)[C@H]4N(C)C
4568-28-9 224-945-5Triethanolamine stearateCCCCCCCCCCCCCCCCCC(=O)O.OCCN(CCO)CCO
4574-04-3 224-958-6N,N,N-Trimethyltetradecan-1-aminium chloride[Cl-].CCCCCCCCCCCCCC[N+](C)(C)C
458-24-2 207-276-3FenfluramineCCNC(C)Cc1cccc(c1)C(F)(F)F
458-37-7 207-280-5CurcuminCOc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O
4584-57-0 1,4-Dimethylamino-4-nitrostilbeneCN(C)c1ccc(cc1)\C=C\c2ccc(cc2)[N+]([O-])=O
459-57-4 207-293-64-FluorobenzaldehydeFc1ccc(C=O)cc1
459-80-3 207-299-9Geranic acidCC(=CCCC(=CC(=O)O)C)C
460-00-4 207-300-21-Bromo-4-fluorobenzeneFc1ccc(Br)cc1
460081-99-6 3-{[3,4-Bis(difluoromethoxy)phenyl](pyridin-3-ylmethyl)amino}benzoic acidO=C(O)c1cc(ccc1)N(Cc2cccnc2)c3ccc(OC(F)F)c(OC(F)F)c3
460092-03-9 Trihexyltetradecylphosphonium bis(trifluoromethylsulfonyl)imideFC(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F.CCCCCC[P+](CCCCCC)(CCCCCC)CCCCCCCCCCCCCC
4602-84-0 225-004-1FarnesolCC(=CCC\C(=C/CC\C(=C/CO)\C)\C)C
460345-16-8 1-Hexyl-3-methylimidazolium trifluoromethanesulfonateFC(F)(F)S([O-])(=O)=O.C[n+]1ccn(CCCCCC)c1
461-05-2 207-309-1Carnitine hydrochlorideC[N+](C)(C)CC(O)CC(=O)[O-]
461-58-5 207-312-8Calcium cyanamideNC(=N)NC#N
461023-63-2 Aplaviroc hydrochlorideCl.O=C(O)c1ccc(cc1)Oc2ccc(cc2)CN3CCC4(CC3)C(=O)N[C@@H](C(=O)N4CCCC)[C@H](O)C5CCCCC5
4618-18-2 225-027-7LactuloseOC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
462-06-6 207-321-7FluorobenzeneFc1ccccc1
462-08-8 207-322-23-PyridinamineNc1cccnc1
4620-70-6 225-034-52-(tert-Butylamino)ethanolCC(C)(C)NCCO
4621-04-9 225-035-04-IsopropylcyclohexanolCC(C)C1CCC(O)CC1
463-04-7 207-332-7Pentyl nitriteCCCCCON=O
463-40-1 207-334-8Linolenic acidCC/C=CC/C=CC/C=CCCCCCCCC(=O)O
4630-07-3 225-047-6ValenceneC=C(C)[C@@H]1CCC2=CCC[C@@H](C)[C@]2(C)C1
4630-95-9 225-051-8Prifinium bromideCC[N+]1(CC)CCC(=C(c2ccccc2)c3ccccc3)C1C
4635-87-4 225-060-73-PentenenitrileCC=CCC#N
4638-03-3 610-296-91-Allyloxy-3-chloro-2-propanolClCC(O)COCC=C
4638-48-6 225-065-45-ChlorosalicylanilideOc1ccc(Cl)cc1C(=O)Nc2ccccc2
464-45-9 207-353-1[(1S)-endo]-(-)-BorneolCC1(C)[C@H]2CC[C@]1(C)[C@H](O)C2
464-49-3 207-355-2D-CamphorCC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2
4640-01-1 Methyl triclosanClc2cc(Cl)ccc2Oc1ccc(Cl)cc1OC
4643-27-0 225-071-72-Octen-4-oneCCCCC(=O)C=CC
465-39-4 BufogeninO=C1C=CC(=CO1)[C@H]3C[C@H]2O[C@]24[C@@H]5CC[C@@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]34C
465-65-6 207-365-7Naloxone[H][C@@]12OC3=C4C(C[C@@]5([H])N(CC=C)CC[C@@]14[C@@]5(O)CCC2=O)=CC=C3O
465-73-6 207-366-2IsodrinClC1=C(Cl)C2(Cl)C3C4CC(C=C4)C3C1(Cl)C2(Cl)Cl
4655-34-9 225-094-2Isopropyl methacrylateCC(C)OC(=O)C(=C)C
4658-28-0 225-101-9AziprotryneCSc1nc(NC(C)C)nc(N=[N+]=[N-])n1
4659-45-4 225-102-42,6-Dichlorobenzoyl chlorideClC(=O)c1c(Cl)cccc1Cl
466-06-8 207-370-4ProscillaridinC[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CCC3=C2)C6=COC(=O)C=C6)[C@H](O)[C@H](O)[C@H]1O
466-97-7 207-381-4NormorphineO[C@H]1C=C[C@H]2[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3)c45
467-15-2 207-388-2NorcodeineCOc1ccc2C[C@H]3NCC[C@@]45[C@@H](Oc1c24)[C@@H](O)C=C[C@@H]35
467-55-0 207-392-4HecogeninC[C@@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC(=O)[C@]4(C)[C@H]3[C@@H]2C
46728-75-0 256-275-4Lithium 3-carboxy-5-sulfobenzoate[Li+].[O-]C(=O)c1cc(cc(c1)S(=O)(=O)[O-])C(=O)[O-]
4674-50-4 225-124-4NootkatoneC[C@@H]1CC(=O)C=C2CC[C@H](C[C@@]12C)C(=C)C
468-59-7 207-411-6BetaprodineCCC(=O)O[C@@]1(CCN(C)C[C@H]1C)c2ccccc2
4684-94-0 6-Chloro-2-picolinic acidOC(=O)c1cccc(Cl)n1
469-61-4 207-418-4alpha-CedreneC[C@@H]1CC[C@H]2C(C)(C)[C@H]3C[C@@]12CC=C3C
4696-76-8 225-170-5Kanamycin BNC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O
4697-14-7 Ticarcillin disodium[Na+].[Na+].O=C([O-])[C@@H]2N3C(=O)[C@@H](NC(=O)[C@@H](c1ccsc1)C([O-])=O)[C@H]3SC2(C)C
470-82-6 207-431-51,8-CineolCC12CCC(CC1)C(C)(C)O2
470-90-6 207-432-0ChlorfenvinphosCCOP(=O)(OCC)O\C(=C/Cl)\c1ccc(Cl)cc1Cl
470-99-5 207-433-63,5,5-Trimethyl-2-cyclohexen-1-olCC1=CC(O)CC(C)(C)C1
4707-47-5 225-193-0Methyl 2,4-dihydroxy-3,6-dimethylbenzoateCOC(=O)c1c(C)cc(O)c(C)c1O
471-53-4 207-444-6Glycyrrhetinic acidCC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]3(C)[C@@H]2C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C(=O)O
4712-55-4 225-202-8Diphenyl phosphiteO=P(Oc1ccccc1)Oc2ccccc2
472-66-2 207-454-02,6,6-Trimethyl-1-cyclohexene-1-acetaldehydeCC1=C(CC=O)C(C)(C)CCC1
472-86-6 207-456-113-cis-RetinalC\C(=C\C=O)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C
4724-48-5 225-218-5Octylphosphonic acidCCCCCCCCP(=O)(O)O
4726-14-1 225-219-0NitralinCCCN(CCC)c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)C)[N+](=O)[O-]
473-32-5 ChaulmosulfoneO=C(CCCCCCCCCCCCC1CCCC1)Nc2ccc(cc2)S(=O)(=O)c3ccc(cc3)NC(=O)CCCCCCCCCCCCC4CCCC4
473-55-2 207-467-1PinaneCC1CCC2CC1C2(C)C
473289-62-2 610-338-6IlepatrilCC(C)[C@H](SC(=O)C)C(=O)N[C@H]1Cc2ccccc2[C@H]3CCC[C@H](N3C1=O)C(=O)O
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