CAS	Chemical Name	SMILES	#Obs_CA_with_S9	#in vitro predicted CA with S9	Metabo Smiles
76-44-8	Heptachlor	ClC1C=CC2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl	in vitro CA negative	in vitro CA negative	ClC1C=CC2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl; ClC1C2C(C3C1C1(Cl)C(Cl)=C(Cl)C3(Cl)C1(Cl)Cl)O2; ClC1C=CC2C1C1(Cl)C(Cl)C2(Cl)C(Cl)=C1Cl; OC1C(O)C(Cl)C2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl; ClC1C2C(C3C1C1(Cl)C(Cl)C3(Cl)C(Cl)=C1Cl)O2; OC1C(O)C(Cl)C2C1C1(Cl)C(Cl)C2(Cl)C(Cl)=C1Cl
79-27-6	1,1,2,2-Tetrabromoethane	BrC(Br)C(Br)Br	in vitro CA negative	in vitro CA negative	BrC(Br)C(Br)Br; OC(Br)(Br)C(Br)Br; BrCC(Br)Br; BrC1C(Br)S{+}1Br; BrC1C(Br)(Br)O1
127-18-4	Tetrachloroethylene	ClC(Cl)=C(Cl)Cl	in vitro CA negative	in vitro CA negative	ClC1(Cl)C(Cl)(Cl)O1
526-78-3	2,3-Dibromosuccinic acid	OC(=O)C(Br)C(Br)C(O)=O	in vitro CA negative	in vitro CA negative	OC(=O)C(Br)C(Br)C(O)=O
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
3322-93-8	1-(1,2-Dibromoethyl)-3,4-Dibromocyclohexane	BrCC(Br)C1CCC(Br)C(Br)C1	in vitro CA positive	in vitro CA negative	BrCC(Br)C1CCC(Br)C(Br)C1; OC1(C(Br)CBr)CCC(Br)C(Br)C1; OC1(Br)CCC(C(Br)CBr)CC1Br; BrC1CCC(C2C(Br)S{+}2)CC1Br; BrC1CCC(S{+}2CC2Br)CC1Br; O=C1CCC(C(Br)CBr)CC1Br; OC1CCC(C(Br)CBr)CC1Br
79-01-6	Trichloroethylene	ClC=C(Cl)Cl	in vitro CA negative	in vitro CA negative	ClC1C(Cl)(Cl)O1
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
87-68-3	Hexachloro-1,3-Butadiene	ClC(Cl)=C(Cl)C(Cl)=C(Cl)Cl	in vitro CA positive	in vitro CA negative	ClC(Cl)=C(Cl)C1(Cl)C(Cl)(Cl)O1
96-13-9	2,3-Dibromo-1-Propanol	OCC(Br)CBr	in vitro CA positive	in vitro CA positive	OCC(Br)CBr
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
616-23-9	2,3-dichloro-1-propanol	OCC(Cl)CCl	in vitro CA positive	in vitro CA positive	OCC(Cl)CCl
1024-57-3	heptachlor_epoxide	ClC1C2C(C3C1C1(Cl)C(Cl)=C(Cl)C3(Cl)C1(Cl)Cl)O2	in vitro CA positive	in vitro CA negative	ClC1C2C(C3C1C1(Cl)C(Cl)=C(Cl)C3(Cl)C1(Cl)Cl)O2; OC1C(O)C(Cl)C2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl
107-06-2	1,2-Dichloroethane	ClCCCl	in vitro CA positive	in vitro CA positive	ClCCCl
78-87-5	1,2-Dichloropropane	CC(Cl)CCl	in vitro CA positive	in vitro CA positive	CC(Cl)CCl
96-12-8	1,2-Dibromo-3-chloropropane	ClCC(Br)CBr	in vitro CA positive	in vitro CA negative	ClCC(Br)CBr
106-93-4	1,2-Dibromoethane	BrCCBr	in vitro CA positive	in vitro CA positive	BrCCBr
96-18-4	1,2,3-Trichloropropane	ClCC(Cl)CCl	in vitro CA positive	in vitro CA negative	ClCC(Cl)CCl; ClCC1(Cl)C(Cl)O1
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(Cl)Cl; OC12CC=CCC1C(=O)N(SC(Cl)(Cl)C(Cl)Cl)C2=O; OC(Cl)(Cl)C(Cl)(Cl)SN1C(=O)C2CC=CCC2C1=O; OSC(Cl)(Cl)C(Cl)Cl; O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)CCl; O=C1C2CC=CCC2C(=O)N1SC(Cl)C(Cl)Cl; OC12CC=CCC1C(=O)N(SC(Cl)(Cl)CCl)C2=O; OC(Cl)C(Cl)(Cl)SN1C(=O)C2CC=CCC2C1=O; OC12CC=CCC1C(=O)N(SC(Cl)C(Cl)Cl)C2=O; OC(Cl)(Cl)C(Cl)SN1C(=O)C2CC=CCC2C1=O
87-84-3	1,2,3,4,5-pentabromo-6-chlorocyclohexane	ClC1C(Br)C(Br)C(Br)C(Br)C1Br	in vitro CA positive	in vitro CA negative	ClC1C(Br)C(Br)C(Br)C(Br)C1Br
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
58-89-9	Lindane	ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl	in vitro CA negative	in vitro CA negative	ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl; ClC1C=C(Cl)C(Cl)C(Cl)C1Cl
156-59-2	cis-1,2-Dichloroethylene	Cl/C=C\Cl	in vitro CA negative	in vitro CA negative	ClC1C(Cl)O1
760-23-6	3,4-Dichloro-1-butene	C=CC(Cl)CCl	in vitro CA positive	in vitro CA positive	C=CC(Cl)CCl
79-34-5	1,1,2,2-Tetrachloroethane	ClC(Cl)C(Cl)Cl	in vitro CA negative	in vitro CA negative	ClC(Cl)C(Cl)Cl; OC(Cl)(Cl)C(Cl)Cl