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	O=CCCl
109-69-3	N-butyl chloride	CCCCCl	in vitro CA negative	in vitro CA positive	CC(=O)CCCl
75-35-4	Vinylidene Chloride	C=C(Cl)Cl	in vitro CA positive	in vitro CA positive	OC(=O)CCl
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)OC=C(Cl)CCl
611-19-8	benzene, 1-chloro-2-(chloromethyl)-	ClCc1ccccc1Cl	in vitro CA positive	in vitro CA positive	ClCc1ccccc1Cl
112-26-5	1,2-Bis(2-chloroethoxy)ethane	ClCCOCCOCCCl	in vitro CA positive	in vitro CA positive	O=CCCl
1918-16-7	propachlor	CC(C)N(C(=O)CCl)c1ccccc1	in vitro CA positive	in vitro CA positive	OC(=O)CCl
108-60-1	bis (1-methyl-2-chloroethyl) ether	CC(CCl)OC(C)CCl	in vitro CA positive	in vitro CA positive	CC(CCl)OC(CCl)C=O
74-96-4	bromoethane	CCBr	in vitro CA negative	in vitro CA positive	O=CCBr
96-13-9	2,3-Dibromo-1-Propanol	OCC(Br)CBr	in vitro CA positive	in vitro CA positive	O=CC(Br)CBr
106-89-8	(chloromethyl)oxirane	ClCC1CO1	in vitro CA positive	in vitro CA positive	OC(CCl)C=O
109-64-8	1,3-Dibromopropane	BrCCCBr	in vitro CA positive	in vitro CA positive	OC(CBr)C=O
109-70-6	1-bromo-3-chloropropane;_Propane,_1-bromo-3-chloro-	ClCCCBr	in vitro CA positive	in vitro CA positive	OC(CCl)C=O
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=CC(Br)CBr
154-93-8	carmustine	O=C(NCCCl)N(CCCl)N=O	in vitro CA positive	in vitro CA positive	O=CCCl
494-03-1	chlornaphazine	ClCCN(CCCl)c1ccc2ccccc2c1	in vitro CA positive	in vitro CA positive	O=CCCl
542-75-6	1,3-Dichloropropene	ClCC=CCl	in vitro CA positive	in vitro CA positive	ClCC=CCl
616-23-9	2,3-dichloro-1-propanol	OCC(Cl)CCl	in vitro CA positive	in vitro CA positive	O=CC(Cl)CCl
15972-60-8	Alachlor	CCc1cccc(CC)c1N(COC)C(=O)CCl	in vitro CA positive	in vitro CA positive	OC(=O)CCl
23184-66-9	Butachlor	CCCCOCN(C(=O)CCl)c1c(CC)cccc1CC	in vitro CA positive	in vitro CA positive	OC(=O)CCl
107-06-2	1,2-Dichloroethane	ClCCCl	in vitro CA positive	in vitro CA positive	O=CCCl
78-87-5	1,2-Dichloropropane	CC(Cl)CCl	in vitro CA positive	in vitro CA positive	C=C(Cl)CCl
106-93-4	1,2-Dibromoethane	BrCCBr	in vitro CA positive	in vitro CA positive	O=CCBr
96-18-4	1,2,3-Trichloropropane	ClCC(Cl)CCl	in vitro CA positive	in vitro CA positive	ClCC(Cl)=CCl
107-05-1	Allyl chloride	C=CCCl	in vitro CA positive	in vitro CA positive	C=CCCl
100-44-7	Benzyl chloride	ClCc1ccccc1	in vitro CA positive	in vitro CA positive	ClCc1ccccc1
77439-76-0	3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone	OC1C(C(Cl)Cl)=C(Cl)C(=O)O1	in vitro CA positive	in vitro CA positive	OC1C(CCl)=C(Cl)C(=O)O1
13909-09-6	Semustine	CC1CCC(NC(=O)N(CCCl)N=O)CC1	in vitro CA positive	in vitro CA positive	O=CCCl
563-47-3	3-chloro-2-methylprop-1-ene	CC(=C)CCl	in vitro CA positive	in vitro CA positive	CC(=C)CCl
79-43-6	dichloracetic acid	OC(=O)C(Cl)Cl	in vitro CA positive	in vitro CA positive	OC(=O)CCl
107-07-3	2-Chloroethanol	OCCCl	in vitro CA positive	in vitro CA positive	O=CCCl
156-59-2	cis-1,2-Dichloroethylene	Cl/C=C\Cl	in vitro CA negative	in vitro CA positive	OC(=O)CCl