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)OCC(Cl)CCl; OP(=O)(OCC(Cl)CCl)OCC(Cl)CCl; OCC(Cl)CCl; O=P(OCC(Cl)CCl)(OCC(Cl)CCl)OC=C(Cl)CCl; OP(=O)(OCC(Cl)CCl)OC=C(Cl)CCl; O=CC(Cl)CCl; O=P(OCC(Cl)CCl)(OCC(Cl)CCl)OC1C(Cl)(CCl)O1; OC(=O)C(Cl)CCl	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
5412-25-9	Bis(2,3-dibromopropyl)phosphate	OP(=O)(OCC(Br)CBr)OCC(Br)CBr	in vitro CA positive	in vitro CA positive	OP(=O)(OCC(Br)CBr)OCC(Br)CBr	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
96-13-9	2,3-Dibromo-1-Propanol	OCC(Br)CBr	in vitro CA positive	in vitro CA positive	OCC(Br)CBr; O=CC(Br)CBr; OC(=O)C(Br)CBr	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
126-72-7	Tris(2,3-Dibromopropyl)Phosphate	O=P(OCC(Br)CBr)(OCC(Br)CBr)OCC(Br)CBr	in vitro CA positive	in vitro CA positive	O=P(OCC(Br)CBr)(OCC(Br)CBr)OCC(Br)CBr; OP(=O)(OCC(Br)CBr)OCC(Br)CBr; OCC(Br)CBr; O=CC(Br)CBr; OC(=O)C(Br)CBr	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	OCC(Cl)CCl; O=CC(Cl)CCl; OC(=O)C(Cl)CCl	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
107-06-2	1,2-Dichloroethane	ClCCCl	in vitro CA positive	in vitro CA positive	ClCCCl; OC(Cl)CCl	Gregg, N. et al.: 1,2-Dichloroethane, Critria Document for|an Occupational Exposure Limit, HSE, London, 1993; Sofuni, T. et al. (1985): Eisei Shikenjo Hokoku 103, 64 -|75.
78-87-5	1,2-Dichloropropane	CC(Cl)CCl	in vitro CA positive	in vitro CA positive	CC(Cl)CCl; OCC(Cl)CCl; O=CC(Cl)CCl; OC(=O)C(Cl)CCl	Galloway S., et al., Environ .Mol. Mutagen., 10, 1-75, 1987.
106-93-4	1,2-Dibromoethane	BrCCBr	in vitro CA positive	in vitro CA positive	BrCCBr; OC(Br)CBr	H. Tezuka, N. Ando, R. Suzuki, M. Terahata, M. Moriya, Y. Shirasu, Sister-chromatid exchanges and chromosomal aberrations in cultured Chinese hamster cells treated with pesticides positive in microbial reversion assays. Mutat. Res., 1980, 78(2),177-191.
36711-31-6	phosphoric acid, bis(2,3-dibromopropyl) ester, magnesium salt	[Mg]_OP(=O)(OCC(Br)CBr)OCC(Br)CBr	in vitro CA positive	in vitro CA positive	OP(=O)(OCC(Br)CBr)OCC(Br)CBr	Sofuni T. (Ed.): Data Book of Chromosomal Aberration Test in vitro LIC, Tokyo (1998) 
760-23-6	3,4-Dichloro-1-butene	C=CC(Cl)CCl	in vitro CA positive	in vitro CA positive	C=CC(Cl)CCl	NIHS Japan