CAS	Chemical Name	SMILES	#Obs_CA_with_S9	#in vitro predicted CA with S9	Metabo Smiles
75-34-3	1,1-Dichloroethane	CC(Cl)Cl	in vitro CA negative	in vitro CA positive	OCC(Cl)Cl
76-44-8	Heptachlor	ClC1C=CC2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl	in vitro CA negative	in vitro CA negative	OC1C(O)C(Cl)C2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl; OC1C(O)C(Cl)C2C1C1(Cl)C(Cl)C2(Cl)C(Cl)=C1Cl
109-69-3	N-butyl chloride	CCCCCl	in vitro CA negative	in vitro CA positive	OCCCCCl
542-18-7	Chlorocyclohexane	ClC1CCCCC1	in vitro CA negative	in vitro CA negative	OC1CCCCC1Cl; OC1CCCC(O)C1Cl; OC1CCC(O)CC1Cl; OC1CCC(Cl)C(O)C1; OC1CCCC(Cl)C1O
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	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	OC1CCC(C(Br)CBr)CC1Br
112-26-5	1,2-Bis(2-chloroethoxy)ethane	ClCCOCCOCCCl	in vitro CA positive	in vitro CA positive	OCCCl
532-27-4	2-chloroacetophenone	O=C(CCl)c1ccccc1	in vitro CA negative	in vitro CA negative	OC(CCl)c1ccccc1
74-96-4	bromoethane	CCBr	in vitro CA negative	in vitro CA positive	OCCBr
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(Cl)Cl)OC; OC(C(Cl)Cl)P(O)(O)=O
96-13-9	2,3-Dibromo-1-Propanol	OCC(Br)CBr	in vitro CA positive	in vitro CA positive	OCC(Br)CBr
106-89-8	(chloromethyl)oxirane	ClCC1CO1	in vitro CA positive	in vitro CA positive	OCC(O)CCl
109-64-8	1,3-Dibromopropane	BrCCCBr	in vitro CA positive	in vitro CA positive	OCC(O)CBr
109-70-6	1-bromo-3-chloropropane;_Propane,_1-bromo-3-chloro-	ClCCCBr	in vitro CA positive	in vitro CA positive	OCC(O)CCl
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	OCC(Br)CBr
154-93-8	carmustine	O=C(NCCCl)N(CCCl)N=O	in vitro CA positive	in vitro CA negative	OC(CCl)N(C(=O)NCCCl)N=O
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	OC1C(O)C(Cl)C2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl
71-55-6	1,1,1-trichloroethane; Ethane, 1,1,1-trichloro-; Chlorten	CC(Cl)(Cl)Cl	in vitro CA positive	in vitro CA positive	OCC(Cl)Cl
107-06-2	1,2-Dichloroethane	ClCCCl	in vitro CA positive	in vitro CA positive	OCCCl
78-87-5	1,2-Dichloropropane	CC(Cl)CCl	in vitro CA positive	in vitro CA positive	OCC(Cl)CCl
106-93-4	1,2-Dibromoethane	BrCCBr	in vitro CA positive	in vitro CA positive	OCCBr
75-26-3	2-bromopropane	CC(C)Br	in vitro CA positive	in vitro CA positive	CC(Br)CO
302-17-0	Chloral hydrate	OC(O)C(Cl)(Cl)Cl	in vitro CA positive	in vitro CA positive	OCC(Cl)Cl
13909-09-6	Semustine	CC1CCC(NC(=O)N(CCCl)N=O)CC1	in vitro CA positive	in vitro CA negative	CC1CCC(NC(=O)N(C(O)CCl)N=O)CC1
127-00-4	1-chloro-2-propanol	CC(O)CCl	in vitro CA positive	in vitro CA positive	CC(O)CCl
107-07-3	2-Chloroethanol	OCCCl	in vitro CA positive	in vitro CA positive	OCCCl
5634-39-9	iodinated glycerol	CC(I)C1OCC(CO)O1	in vitro CA positive	in vitro CA positive	OCC1COC(C(I)CO)O1
79-34-5	1,1,2,2-Tetrachloroethane	ClC(Cl)C(Cl)Cl	in vitro CA negative	in vitro CA positive	OCC(Cl)Cl