CAS	Chemical Name	SMILES	#Obs_CA_with_S9	#in vitro predicted CA with S9	Metabo Smiles
72-43-5	Methoxychlor	COc1ccc(C(c2ccc(OC)cc2)C(Cl)(Cl)Cl)cc1	in vitro CA negative	in vitro CA negative	COc1ccc(C(c2ccc(OC)cc2)C(=O)Cl)cc1
75-34-3	1,1-Dichloroethane	CC(Cl)Cl	in vitro CA negative	in vitro CA negative	CC(=O)Cl
79-27-6	1,1,2,2-Tetrabromoethane	BrC(Br)C(Br)Br	in vitro CA negative	in vitro CA negative	O=C(Br)C(Br)Br
115-32-2	Trichloroethanol, 1,1-Bis(Parachlorophenyl)2,2,2-	OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C(Cl)(Cl)Cl	in vitro CA negative	in vitro CA negative	OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C(=O)Cl
127-18-4	Tetrachloroethylene	ClC(Cl)=C(Cl)Cl	in vitro CA negative	in vitro CA negative	O=C(Cl)C(Cl)(Cl)Cl
75-35-4	Vinylidene Chloride	C=C(Cl)Cl	in vitro CA positive	in vitro CA negative	O=C(Cl)CCl
611-19-8	benzene, 1-chloro-2-(chloromethyl)-	ClCc1ccccc1Cl	in vitro CA positive	in vitro CA positive	O=C(Cl)c1ccccc1Cl
79-01-6	Trichloroethylene	ClC=C(Cl)Cl	in vitro CA negative	in vitro CA negative	O=C(Cl)C(Cl)Cl
52-68-6	Trichlorfon	COP(=O)(C(O)C(Cl)(Cl)Cl)OC	in vitro CA positive	in vitro CA negative	COP(=O)(C(O)C(=O)Cl)OC
62-73-7	Dichlorvos	COP(=O)(OC)OC=C(Cl)Cl	in vitro CA positive	in vitro CA negative	COP(=O)(OC)OC(Cl)C(=O)Cl
133-67-5	Trichloromethiazide	NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O	in vitro CA positive	in vitro CA negative	NS(=O)(=O)c1cc2c(cc1Cl)NC(C(=O)Cl)NS2(=O)=O
71-55-6	1,1,1-trichloroethane; Ethane, 1,1,1-trichloro-; Chlorten	CC(Cl)(Cl)Cl	in vitro CA positive	in vitro CA negative	CC(=O)Cl
2425-06-1	Captafol	O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)C(Cl)Cl	in vitro CA positive	in vitro CA negative	O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)C(=O)Cl
100-44-7	Benzyl chloride	ClCc1ccccc1	in vitro CA positive	in vitro CA positive	O=C(Cl)c1ccccc1
5216-25-1	alpha,alpha,alpha-Trichloro-4-chlorotoluene	Clc1ccc(C(Cl)(Cl)Cl)cc1	in vitro CA positive	in vitro CA positive	O=C(Cl)c1ccc(Cl)cc1
79-43-6	dichloracetic acid	OC(=O)C(Cl)Cl	in vitro CA positive	in vitro CA negative	OC(=O)C(=O)Cl
156-59-2	cis-1,2-Dichloroethylene	Cl/C=C\Cl	in vitro CA negative	in vitro CA negative	O=C(Cl)CCl
79-34-5	1,1,2,2-Tetrachloroethane	ClC(Cl)C(Cl)Cl	in vitro CA negative	in vitro CA negative	O=C(Cl)C(Cl)Cl