CAS	Chemical Name	SMILES	#Obs_CA_with_S9	#in vitro predicted CA with S9	Metabo Smiles	Reference
78-43-3	Tris(dichloropropyl)phosphate	O=P(OCC(Cl)CCl)(OCC(Cl)CCl)OCC(Cl)CCl	in vitro CA positive	in vitro CA positive	O=P(OCC(Cl)CCl)(OCC(Cl)CCl)OC1C(Cl)(CCl)O1	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
50-18-0	Cyclophosphamide	O=P1(N(CCCl)CCCl)NCCCO1	in vitro CA positive	in vitro CA positive	O=P1(N(CCCl)CCCl)NCCCO1; OC1CCOP(=O)(N(CCCl)CCCl)N1; NP(=O)(N(CCCl)CCCl)OCCC=O; NP(=O)(N(CCCl)CCCl)OCCC(O)=O; NP(O)(=O)N(CCCl)CCCl	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
62-73-7	Dichlorvos	COP(=O)(OC)OC=C(Cl)Cl	in vitro CA positive	in vitro CA positive	COP(=O)(OC)OC(Cl)C(=O)Cl	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
87-68-3	Hexachloro-1,3-Butadiene	ClC(Cl)=C(Cl)C(Cl)=C(Cl)Cl	in vitro CA positive	in vitro CA positive	ClC(Cl)=C(Cl)C1(Cl)C(Cl)(Cl)O1	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
133-06-2	Captan	O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)Cl	in vitro CA positive	in vitro CA positive	O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)Cl	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
133-67-5	Trichloromethiazide	NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O	in vitro CA positive	in vitro CA positive	NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O; NS(=O)(=O)c1cc2c(cc1Cl)NC(C(O)(Cl)Cl)NS2(=O)=O; NS(=O)(=O)c1c(Cl)cc2c(c1O)S(=O)(=O)NC(C(Cl)Cl)N2; NS(=O)(=O)c1cc2c(cc1Cl)NC(CCl)NS2(=O)=O; NS(=O)(=O)c1cc2c(cc1Cl)NC(C(=O)Cl)NS2(=O)=O; NS(=O)(=O)c1c(Cl)cc2c(c1O)S(=O)(=O)NC(CCl)N2	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
135-07-9	Methyclothiazide	CN1C(CCl)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O	in vitro CA positive	in vitro CA positive	CN1C(CCl)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O; CN1C(CCl)Nc2cc(Cl)c(S(N)(=O)=O)c(O)c2S1(=O)=O; NS(=O)(=O)c1cc2c(cc1Cl)NC(CCl)NS2(=O)=O	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
154-93-8	carmustine	O=C(NCCCl)N(CCCl)N=O	in vitro CA positive	in vitro CA positive	O=C(NCCCl)N(CCCl)N=O; OC(CCl)N(C(=O)NCCCl)N=O; OC(=O)N(CCCl)N=O; NCCCl; ON=NC(=O)NCCCl; O=NNCCCl; OC(=O)NCCCl	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
302-70-5	Nitrogen mustard N-oxide hydrochloride	Cl_CN(=O)(CCCl)CCCl	in vitro CA positive	in vitro CA positive	CN(CCCl)CCCl; ClCCNCCCl	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
494-03-1	chlornaphazine	ClCCN(CCCl)c1ccc2ccccc2c1	in vitro CA positive	in vitro CA positive	ClCCN(CCCl)c1ccc2ccccc2c1; ClCCNc1ccc2ccccc2c1	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
616-23-9	2,3-dichloro-1-propanol	OCC(Cl)CCl	in vitro CA positive	in vitro CA positive	OC1C(Cl)(CCl)O1	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
78-87-5	1,2-Dichloropropane	CC(Cl)CCl	in vitro CA positive	in vitro CA positive	ClCC1(Cl)CO1	Galloway S., et al., Environ .Mol. Mutagen., 10, 1-75, 1987.
96-18-4	1,2,3-Trichloropropane	ClCC(Cl)CCl	in vitro CA positive	in vitro CA positive	ClCC1(Cl)C(Cl)O1	1,2,3-Trichloropropane, CAS No 96-18-4. NTP Technical Report on the Toxicology and Carcinogenesis Studies in F344/N rats and B6C3F1 Mice (gavage studies). 1993, pp.9, 63
13909-09-6	Semustine	CC1CCC(NC(=O)N(CCCl)N=O)CC1	in vitro CA positive	in vitro CA positive	CC1CCC(NC(=O)N(CCCl)N=O)CC1; CC1CCC(NC(=O)N(C(O)CCl)N=O)CC1; CC1(O)CCC(NC(=O)N(CCCl)N=O)CC1; OCC1CCC(NC(=O)N(CCCl)N=O)CC1; CC1CCC(O)(NC(=O)N(CCCl)N=O)CC1; O=CC1CCC(NC(=O)N(CCCl)N=O)CC1; OC(=O)C1CCC(NC(=O)N(CCCl)N=O)CC1	Shah VC, Vyas RC, Adhvaryu SG; Cytogenetic effects of Me-CCNU on sister chromatid exchange frequency, cellular kinetics and chromosome aberrations. Neoplasma [1986, 33(1):33-37]
133-07-3	folpet	O=C1c2ccccc2C(=O)N1SC(Cl)(Cl)Cl	in vitro CA positive	in vitro CA positive	O=C1c2ccccc2C(=O)N1SC(Cl)(Cl)Cl	Gail et. al. Genetic toxicology of folpet and captan; critical Revies in Toxicology, 2010; 40(6):546-574
148-82-3	melphalan	NC(Cc1ccc(N(CCCl)CCCl)cc1)C(O)=O	in vitro CA positive	in vitro CA positive	NC(Cc1ccc(N(CCCl)CCCl)cc1)C(O)=O; OC(=O)C(=O)Cc1ccc(N(CCCl)CCCl)cc1; O=CCc1ccc(N(CCCl)CCCl)cc1; OC(=O)Cc1ccc(N(CCCl)CCCl)cc1	William et. al; Induction of Morphological Transformation in mouse C3H/10T Clone 8 cells and Chromosomal damage in Hamster A(T)C1-3 cells by Cancer Chemotherapeutic Agents. Cancer Research 37 (1977), 2202-2208
87-61-6	1,2,3-Trichlorobenzene	Clc1cccc(Cl)c1Cl	in vitro CA negative	in vitro CA positive	ClC1C=CC2C(Cl)(C=1Cl)O2	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
58-89-9	Lindane	ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl	in vitro CA negative	in vitro CA positive	ClC1C=CC2C(Cl)(C=1Cl)O2	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan