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PREDICT-IV: Reference chemicals used in the PREDICT-IV FP 7IP to evaluate drug-induced toxicity using non animal-based approach integrating toxicodynamics and biokinetics The chemicals are relevant for three organs toxicity testing: liver, kidney and central nervous system 1 (29 chemicals) download PREDICT-IV excel file 
CASEINECSJRC CODEChemical NameSMILES
55837-25-7259-851-3-BuflomedilCOc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1
73334-07-3277-385-9-IopromideCOCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)N(C)CC(O)CO)c1I
113852-37-2--CidofovirO=P(O)(O)CO[C@@H](CN1C=CC(N)=NC1=O)CO
298-46-4206-062-7JRC-000006CarbamazepineNC(=O)N1c2ccccc2C=Cc2ccccc12 |c:11|
49562-28-9256-376-3-FenofibrateCC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c2ccc(Cl)cc2
103639-04-9600-465-5-OndansetronCc1nccn1CC2CCc3c(C2=O)c4ccccc4n3C
118072-93-8--Zoledronic AcidOP(=O)(O)C(O)(Cn1ccnc1)P(=O)(O)O
439-14-5207-122-5JRC-000009DiazepamC=1(c2c(N(C)C(CN1)=O)ccc(c2)Cl)c1ccccc1
59277-89-3261-685-1-AcyclovirNC1=Nc2c(ncn2COCCO)C(=O)N1
10108-64-2233-296-7JRC-000066Cadmiumchloride[Cd](Cl)Cl
103-90-2203-157-5JRC-000002Acetaminophenc1(ccc(cc1)O)NC(=O)C
122320-73-4--RosiglitazoneCN(CCOc2ccc(CC1SC(=O)NC1=O)cc2)c3ccccn3
142340-99-6--Adefovir dipivoxilCC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)COCCn2cnc1c(N)ncnc12
147127-20-6604-571-2-TenofovirC[C@H](Cn1cnc2c(N)ncnc12)OCP(=O)(O)O
15663-27-1239-733-8JRC-000056Cisplatinum[Pt+2]([NH3])([Cl-])([Cl-])[NH3]
97322-87-7-JRC-000305Troglitazonec12c(CC[C@@](O1)(COc1ccc(C[C@@H]3C(NC(S3)=O)=O)cc1)C)c(c(O)c(c2C)C)C
1069-66-5213-961-8JRC-000017Valproic acid Sodium SaltC(CCC)(CCC)C(=O)[O-].[Na+]
216584-50-8--EMD 335823FC(F)(F)OC1=CC=CC=C1C(=O)CN(=O)=O
69-09-0200-701-3JRC-000037ChlorpromazineN1(c2c(Sc3c1cccc3)ccc(c2)Cl)CCCN(C)C.Cl
2078-54-8218-206-6-PropofolCC(C)c1cccc(C(C)C)c1O
59865-13-3611-907-1JRC-000048Ciclosporin[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
138844-81-2--Ibandronate[Na+].OC(CCN(C)CCCCC)(P(O)([O-])=O)P(=O)(O)O
1404-93-9604-193-8-VancomycinCl.[H][C@@]1(C[C@](C)(N)[C@H](O)[C@H](C)O1)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC1=C2OC3=CC=C(C=C3Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@]3([H])C(C=C1OC1=CC=C(C=C1Cl)[C@@H](O)[C@]1([H])NC(=O)[C@]([H])(NC3=O)C3=CC(=C(O)C=C3)C3=C(C=C(O)C=C3O)[C@]([H])(NC1=O)C(O)=O)=C2
19774-82-4243-293-2JRC-000044Amiodarone Hydrochloridec1(c2c(cccc2)oc1CCCC)C(c1cc(c(OCC[NH+](CC)CC)c(c1)I)I)=O.[ClH-]
34552-83-5252-082-4-LoperamideCN(C)C(=O)C(CCN1CCC(O)(CC1)c2ccc(Cl)cc2)(c3ccccc3)c4ccccc4
42200-33-9255-706-3-NadololCC(C)(C)NCC(O)COc1cccc2C[C@@H](O)[C@@H](O)Cc12
85721-33-1617-751-0JRC-000960CiprofloxacinOC(=O)C1=CN(C2CC2)c3cc(N4CCNCC4)c(F)cc3C1=O

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