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ACuteTox: Reference chemicals used in the FP6 Integrated Project ACuteTox The main goal of this integrated project funded by EU 6FP, was to develop, optimise and prevalidate a simple and robust non-animal testing strategy for predicting human acute oral toxicity and for classification and labelling of chemicals into the four EU CLP acute oral toxicity categories and the non-classified. The project was set up in two phases and 124 reference chemicals were tested. 1 2 3 4 (124 chemicals) download ACuteTox excel file 
CASEINECSJRC CODEChemical NameSMILES
151-50-8205-792-3JRC-000083Potassium Cyanide (K(CN))[K]C#N
152-11-4205-800-5JRC-000053(±)-Verapamil Hydrochloridec1([C@@](CCC[N@@](CCc2cc(c(OC)cc2)OC)C)(C(C)C)C#N)cc(c(OC)cc1)OC.Cl
20830-75-5244-068-1JRC-000010DigoxinC[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4C[C@@H](O)[C@]4(C)[C@H](CC[C@]54O)C4=CC(=O)OC4)C3)O[C@@H]2C)O[C@@H]1C |t:46|
51-42-3200-097-1JRC-000098Epinephrine Hydrogen TartrateO[C@H]([C@@H](O)C(O)=O)C(O)=O.CNC[C@H](O)C1=CC(O)=C(O)C=C1
51-63-8200-111-6JRC-000045D-Amphetamine sulphateS(=O)(=O)(O)O.c1(C[C@@H](N)C)ccccc1.c1(C[C@@H](N)C)ccccc1
54-85-3200-214-6JRC-000025IsoniazidNNC(=O)c1ccncc1
62-73-7200-547-7JRC-000072DichlorvosCOP(=O)(OC)OC=C(Cl)Cl
110-16-7203-742-5JRC-000148Maleic acidO=C(O)C=CC(=O)O
131-17-9205-016-3JRC-000143Diallyl phthalateC=CCOC(=O)C1=C(C=CC=C1)C(=O)OCC=C
1327-53-3215-481-4JRC-000086Arsenic trioxide (As2O3)-
13410-01-0236-501-8JRC-000096Sodium selenate[O-][Se](=O)(=O)[O-].[Na+].[Na+]
2386-87-0219-207-4JRC-000112Diepoxide 126O=C(OCC1CCC2OC2C1)C1CCC2OC2C1
26761-40-0247-977-1JRC-000144Di-'isodecyl' phthalatec1(c(cccc1)C(OCCCCCCCC(C)C)=O)C(OCCCCCCCC(C)C)=O
56-55-3200-280-6JRC-000047Benz[a]anthracenec1ccc2cc3c(ccc4ccccc34)cc2c1
60-00-4200-449-4JRC-000125Edetic acidO=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
67-56-1200-659-6JRC-000019MethanolOC
107-21-1203-473-3JRC-000079Ethylene glycolOCCO
1095-90-5214-140-7JRC-000050Methadone HydrochlorideCl.CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
121-75-5204-497-7JRC-000012MalathionCCOC(=O)CC(S[P](=S)(OC)OC)C(=O)OCC
1330-20-7215-535-7JRC-000082Xylenec1(ccccc1)C.C*
298-46-4206-062-7JRC-000006CarbazepineNC(=O)N1c2ccccc2C=Cc2ccccc12 |c:11|
3926-62-3223-498-3JRC-000118Sodium salt of chloroacetic acid[O-]C(CCl)=O.[Na+]
439-14-5207-122-5JRC-000009DiazepamC=1(c2c(N(C)C(CN1)=O)ccc(c2)Cl)c1ccccc1
56-81-5200-289-5JRC-000076GlycerolOCC(O)CO
57-47-6200-332-8JRC-000073Physostigmine[H][C@]12N(C)CC[C@@]1(C)C1=CC(OC(=O)NC)=CC=C1N2C
64-86-8200-598-5JRC-000007ColchicineCOC1=C(OC)C(OC)=C2C(CC[C@H](NC(C)=O)C3=CC(=O)C(OC)=CC=C23)=C1
6591-63-5-JRC-000035Quinidine SulfateS(O)(O)(=O)=O.O.O.[H][C@@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@@H](O)C1=CC=NC2=CC=C(OC)C=C12.[H][C@@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@@H](O)C1=CC=NC2=CC=C(OC)C=C12
67-66-3200-663-8JRC-000024ChloroformClC(Cl)Cl
7446-18-6231-201-3JRC-000087Thallium sulphate[Tl].OS(=O)(=O)O.[Tl]
103-90-2203-157-5JRC-000002Acetaminophenc1(ccc(cc1)O)NC(=O)C
108-95-2203-632-7JRC-000080PhenolOc(cccc1)c1
121-87-9204-502-2JRC-0001402-Chloro-4-nitroanilineNC1=C(Cl)C=C(C=C1)[N](=O)=O
129-00-0204-927-3JRC-000061PyreneC1=CC2=C3C(C=CC4=CC=CC(C=C2)=C34)=C1
144-55-8205-633-8JRC-000039Sodium bicarbonateC(O)(=O)[O-].[Na+]
151-21-3205-788-1JRC-000016Sodium lauryl sulphateCCCCCCCCCCCCOS(=O)(=O)O[Na]
15663-27-1239-733-8JRC-000056cis-Diammineplatinum (II) dichloride[Pt+2]([NH3])([Cl-])([Cl-])[NH3]
25646-77-9247-162-0JRC-000132(4-Ammonio-m-tolyl)ethyl(2-hydroxyethyl)ammonium sulphatec1(cc(c(cc1)N)C)N(CCO)CC.S(=O)(=O)(O)O
341-69-5206-435-4JRC-000052Orphenadrine Hydrochloridec1([C@@H](c2ccccc2)OCCN(C)C)c(cccc1)C.Cl
357-57-3206-614-7JRC-000126Brucine[H][C@]12C[C@@]3([H])C4=CCO[C@@]5([H])CC(=O)N6C7=CC(OC)=C(OC)C=C7[C@@]1(CC[N@]2C4)[C@]6([H])[C@@]35[H]
50-06-6200-007-0JRC-000015PhenobarbitalCCC1(C(=O)NC(=O)NC1(=O))c2ccccc2
50-63-5200-055-2JRC-000027Chloroquine Bis(Phosphate)c1c(cc2c(c(ccn2)N[C@@H](CCCN(CC)CC)C)c1)Cl.P(=O)(O)(O)O.P(=O)(O)(O)O
58-73-1200-396-7JRC-000033DiphenhydramineO(C(c(cccc1)c1)c(cccc2)c2)CCN(C)C
5908-99-6611-792-8JRC-000004Atropine Sulfate MonohydrateC1[C@@H](C[C@@H]2CC[C@@H]1N2C)OC([C@@H](c1ccccc1)CO)=O.OS(=O)(O)=O.C1[C@@H](C[C@@H]2CC[C@@H]1N2C)OC([C@@H](c1ccccc1)CO)=O.O
64-75-5200-593-8JRC-000051Tetracycline HydrochlorideCl.[H][C@@]12C[C@@]3([H])C(C(=O)C4=C(O)C=CC=C4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C
66-81-9200-636-0JRC-000008Cicloheximide[H][C@]1(C[C@@H](C)C[C@H](C)C1=O)[C@H](O)CC1CC(=O)NC(=O)C1
70-30-4200-733-8JRC-000088HexachloropheneOC1=C(Cl)C=C(Cl)C(Cl)=C1CC1=C(Cl)C(Cl)=CC(Cl)=C1O
7487-94-7231-299-8JRC-000013Mercury (II) chlorideCl[Hg]Cl
1069-66-5213-961-8JRC-000017Sodium valproateC(CCC)(CCC)C(=O)[O-].[Na+]
123-63-7204-639-8JRC-000038ParaldehydeCC1OC(C)OC(C)O1
124-07-2204-677-5JRC-000141Caprylic acidO=C(O)CCCCCCC
1910-42-5217-615-7JRC-000075Paraquat Dichloridec1(c2cc[n+](C)cc2)cc[n+](C)cc1.[ClH-].[ClH-]
50-78-2200-064-1JRC-000003Acetylsalicylic AcidO=C(Oc(c(ccc1)C(=O)O)c1)C
549-18-8208-964-6JRC-000078Amitriptyline HydrochlorideCl.CN(C)CC\C=C1/c2ccccc2CCc3ccccc13
56-38-2200-271-7JRC-000071ParathionCCO[P](=S)(OCC)OC1=CC=C(C=C1)[N](=O)=O
57-13-6200-315-5JRC-000161UreaO=C(N)N
57-41-0200-328-6JRC-0000285,5-DiphenylhydantoinO=C1NC(=O)C(N1)(c2ccccc2)c3ccccc3
58-55-9200-385-7JRC-000021TheophyllineO=C2C=1/N=C\NC=1N(C)C(=O)N2C
64-17-5200-578-6JRC-000070EthanolC(C)O
67-63-0200-661-7JRC-000011Isopropyl alcoholOC(C)C
7447-40-7231-211-8JRC-000090Potassium Chloride[K+].[ClH-]
101-72-4202-969-7JRC-000121N-isopropyl-N'-phenyl-p-phenylenediamineCC(C)NC1=CC=C(NC2=CC=CC=C2)C=C1
10108-64-2233-296-7JRC-000066Cadmium (II) chloride[Cd](Cl)Cl
10377-48-7233-820-4JRC-000020Lithium sulphate[O-]S([O-])(=O)=O.[Li+].[Li+]
302-17-0206-117-5JRC-000091Chloral Hydrate OC(O)C(Cl)(Cl)Cl
318-98-9206-268-7JRC-000085(±)-Propranolol Hydrochloridec12c(OC[C@@H](CNC(C)C)O)cccc1cccc2.Cl
56-75-7200-287-4JRC-000089ChloramphenicolOC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)C1=CC=C(C=C1)[N](=O)=O
57-24-9200-319-7JRC-000093Strychnine[H][C@]12C[C@@]3([H])C4=CCO[C@@]5([H])CC(=O)N6C7=CC=CC=C7[C@@]1(CC[N@]2C4)[C@]6([H])[C@@]35[H]
57-63-6200-342-2JRC-00004917α-Ethynyloestradiol[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
58-89-9200-401-2JRC-000069LindaneCl[C@@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H]1Cl
59865-13-3611-907-1JRC-000048Cyclosporin A[H][C@]1(NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@H](CC)NC(=O)[C@]([H])([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@]([H])(C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C1=O)C(C)C
608-93-5210-172-0JRC-000059PentachlorobenzeneClc1cc(Cl)c(Cl)c(Cl)c1Cl
68515-48-0271-090-9JRC-0001201,2-Benzenedicarboxylic acidO=C(c1ccccc1C(=O)OCCCCCCCCC)OCCCCCCCCC
69-09-0200-701-3JRC-000037Chlorpromazine HydrochlorideN1(c2c(Sc3c1cccc3)ccc(c2)Cl)CCCN(C)C.Cl
71-43-2200-753-7JRC-000046Benzenec1ccccc1
102-76-1203-051-9JRC-000155Glycerol triacetateCC(=O)OCC(COC(C)=O)OC(C)=O
10262-69-8233-599-4JRC-000031MaprotilineCNCCCC12CCC(C3=CC=CC=C13)C1=C2C=CC=C1
109-16-0203-652-6JRC-000134Triethylene glycol dimethacrylateCC(=C)C(=O)OCCOCCOCCOC(=O)C(C)=C
118-74-1204-273-9JRC-000062HexachlorobenzeneClc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
130-61-0204-992-8JRC-000022Thioridazine Hydrochloridec1cc2N(CC[C@@H]3[N@@](C)CCCC3)c3c(Sc2cc1)ccc(c3)SC.Cl
13292-46-1236-312-0JRC-000054Rifampicin[H][C@]1(OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)\C=C\C=C(C)C(=O)NC2=C(\C=N\N3CCN(C)CC3)C(O)=C3C4=C(O[C@](C)(O\C=C\[C@H](OC)[C@H]1C)C4=O)C(C)=C(O)C3=C2O
303-47-9206-143-7JRC-000058Ochratoxin A C[C@@H]1CC2=C(Cl)C=C(C(=O)N[C@@H](CC3=CC=CC=C3)C(O)=O)C(O)=C2C(=O)O1
3737-09-5223-110-2JRC-000032Disopyramiden1ccccc1C(c2ccccc2)(C(=O)N)CCN(C(C)C)C(C)C
52-86-8200-155-6JRC-000084HaloperidolOC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
533-45-9208-565-7JRC-000034ChlormethiazoleCC1=C(CCCl)SC=N1
54-11-5200-193-3JRC-000068NicotineCN1CCC[C@H]1C1=CN=CC=C1
58-08-2200-362-1JRC-000005CaffeineO=C1C2=C(N=CN2C)N(C(=O)N1C)C
634-66-2211-214-0JRC-0000671,2,3,4-Tetrachlorobenzenec1(c(c(ccc1Cl)Cl)Cl)Cl
1034-01-1213-853-0JRC-000130Octyl 3,4,5-trihydroxybenzoateCCCCCCCCOC(=O)C1=CC(O)=C(O)C(O)=C1
107-02-8203-453-4JRC-000043AcroleinC=CC=O
107-64-2203-508-2JRC-000135Dimethyldioctadecylammonium chlorideCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC
111-46-6203-872-2JRC-000055Diethylene GlycolOCCOCCO
120-51-4204-402-9JRC-000142Benzyl benzoateO=C(OCc1ccccc1)c2ccccc2
1338-39-2215-663-3JRC-000124Sorbitan monolaurateO1[C@@H]([C@H]([C@@H](O)C1)O)[C@H](COC(CCCCCCCCCCC)=O)O
19774-82-4243-293-2JRC-000044Amiodarone Hydrochloridec1(c2c(cccc2)oc1CCCC)C(c1cc(c(OCC[NH+](CC)CC)c(c1)I)I)=O.[ClH-]
50-00-0200-001-8JRC-000041FormaldehydeC=O
51-21-8200-085-6JRC-0000645-FluorouracilFC1=CNC(=O)NC1=O
57-33-0200-323-9JRC-000030Sodium PentobarbitalC1([C@@](C(N=C(N1)[O-])=O)([C@@H](CCC)C)CC)=O.[Na+]
57-53-4200-337-5JRC-000092MeprobamateCCCC(C)(COC(N)=O)COC(N)=O
614-39-1210-381-7JRC-000095Procainamide HydrochlorideCl.CCN(CC)CCNC(=O)C1=CC=C(N)C=C1
68-12-2200-679-5JRC-000077DimethylformamideO=CN(C)C

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