CAS	Chemical Name	SMILES	#Observed Mutagenicity	#Predicted Ames Mutagenicity	Metabo Smiles
96-18-4	1,2,3-Trichloropropane	ClCC(Cl)CCl	in vitro Ames positive	in vitro Ames positive	ClCC(Cl)=CCl
3234-02-4	Trans-2,3-Dibromo-2-Butene-1,4-Diol	OCC(Br)=C(Br)CO	in vitro Ames positive	in vitro Ames positive	OCC(Br)=C(Br)C=O; OCC(Br)=C(Br)C(O)=O
920-37-6	2-Chloroacrylonitrile	C=C(Cl)C#N	in vitro Ames positive	in vitro Ames positive	C=C(Cl)C#N
2303-16-4	Diallate; Carbamic acid, diisopropylthio-, S-(2,3-dichloroallyl) ester	CC(C)N(C(C)C)C(=O)SCC(Cl)=CCl	in vitro Ames positive	in vitro Ames positive	O=CC(Cl)=CCl; OC(=O)C(Cl)=CCl
2303-17-5	Tri-allate	CC(C)N(C(C)C)C(=O)SCC(Cl)=C(Cl)Cl	in vitro Ames positive	in vitro Ames positive	O=CC(Cl)=C(Cl)Cl; OC(=O)C(Cl)=C(Cl)Cl
78-87-5	1,2-Dichloro-propane	CC(Cl)CCl	in vitro Ames positive	in vitro Ames positive	C=C(Cl)CCl
542-75-6	1-Propene, 1,3-dichloro	ClCC=CCl	in vitro Ames positive	in vitro Ames positive	ClCC=CCl
616-23-9	2,3-Dichloropropan-1-ol	OCC(Cl)CCl	in vitro Ames positive	in vitro Ames positive	OC=C(Cl)CCl
55965-84-9	Kathon 886	CN1C(=O)C=C(Cl)S1_CN1C(=O)C=CS1	in vitro Ames positive	in vitro Ames positive	CNC(=O)C=C(Cl)SO; NC(=O)C=C(Cl)SO; OC(=O)C=C(Cl)SO
87619-82-7	s-(1,2,3,4,4-pentachloro-1,3-butadienyl)-l-cysteine	NC(CSC(Cl)=C(Cl)C(Cl)=C(Cl)Cl)C(O)=O	in vitro Ames positive	in vitro Ames positive	NC(CSC(Cl)=C(Cl)C(Cl)=C(Cl)Cl)C(O)=O; NC(CS(=O)C(Cl)=C(Cl)C(Cl)=C(Cl)Cl)C(O)=O; S=C=C(Cl)C(Cl)=C(Cl)Cl; S=C=C(Cl)C1(Cl)C(Cl)(Cl)O1
115453-72-0	s-(1,2,3,3,3-pentachloroprop-1-enyl)-l-cysteine	NC(CSC(Cl)=C(Cl)C(Cl)(Cl)Cl)C(O)=O	in vitro Ames positive	in vitro Ames positive	NC(CSC(Cl)=C(Cl)C(Cl)(Cl)Cl)C(O)=O; NC(CS(=O)C(Cl)=C(Cl)C(Cl)(Cl)Cl)C(O)=O; NC(CSC(Cl)=C(Cl)C(Cl)Cl)C(O)=O; S=C=C(Cl)C(Cl)(Cl)Cl; NC(CS(=O)C(Cl)=C(Cl)C(Cl)Cl)C(O)=O; NC(CS(=O)C(Cl)=C(Cl)C(O)(Cl)Cl)C(O)=O; NC(CSC(Cl)=C(Cl)C(O)(Cl)Cl)C(O)=O; NC(CSC(Cl)=C(Cl)C(=O)Cl)C(O)=O; S=C=C(Cl)C(Cl)Cl; OC(Cl)(Cl)C(Cl)=C=S
77439-76-0	3-chloro-4-(dichloromethyl)-5-hydroxy-2(5h)-furanone;mx;3-chloro-4-dichloromethyl-5-hydroxy-2-furanone	OC1C(C(Cl)Cl)=C(Cl)C(=O)O1	in vitro Ames positive	in vitro Ames positive	OC(O)C(C(Cl)Cl)=C(Cl)C(O)=O; OC(=O)C(Cl)=C(C=O)C(Cl)Cl; OC(=O)C(C(Cl)Cl)=C(Cl)C(O)=O; OC(O)C(CCl)=C(Cl)C(O)=O; OC(=O)C(Cl)=C(CCl)C=O
766-40-5	3,4-dichloro-5-hydroxy-2(5h)-furanone;3,4-dichloro-5-hydroxyfuran-2(5h)-one	OC1C(Cl)=C(Cl)C(=O)O1	in vitro Ames positive	in vitro Ames positive	OC(O)C(Cl)=C(Cl)C(O)=O; OC(=O)C(Cl)=C(Cl)C=O; OC(=O)C(Cl)=C(Cl)C(O)=O
112309-61-2	3-chloro-4-methyl-5-hydroxy-2(5h)-furanone;3-chloro-4-methyl-5-hydroxy-2(5h)­furanone (mcf)	CC1C(O)OC(=O)C=1Cl	in vitro Ames positive	in vitro Ames positive	CC(C(O)O)=C(Cl)C(O)=O; CC(C=O)=C(Cl)C(O)=O; CC(=C(Cl)C(O)=O)C(O)=O
31555-54-1	3,4-dichloro-5-dichloromethylene-2-furanone	O=C1C(Cl)=C(Cl)C(=C(Cl)Cl)O1	in vitro Ames positive	in vitro Ames positive	OC(=C(Cl)Cl)C(Cl)=C(Cl)C(O)=O; OC(=O)C(Cl)=C(Cl)C(=O)C(Cl)Cl; OC(=O)C(Cl)=C(Cl)C(=O)C(O)(Cl)Cl; OC(C(Cl)Cl)C(Cl)=C(Cl)C(O)=O
97055-38-4	3-chloro-4-(dichloromethyl)-5-methoxy-2(5h)-furanone	COC1C(C(Cl)Cl)=C(Cl)C(=O)O1	in vitro Ames positive	in vitro Ames positive	COC(O)C(C(Cl)Cl)=C(Cl)C(O)=O; OC(O)C(C(Cl)Cl)=C(Cl)C(O)=O; OC(=O)C(Cl)=C(C=O)C(Cl)Cl; COC(O)C(CCl)=C(Cl)C(O)=O; OC(O)C(CCl)=C(Cl)C(O)=O
112654-68-9	3-chloro-5-dichloromethylene-2-furanone	O=C1C(Cl)=CC(=C(Cl)Cl)O1	in vitro Ames positive	in vitro Ames positive	OC(C=C(Cl)C(O)=O)=C(Cl)Cl; OC(=O)C(Cl)=CC(=O)C(Cl)Cl; OC(=O)C(Cl)=CC(=O)C(O)(Cl)Cl; OC(C=C(Cl)C(O)=O)C(Cl)Cl
122551-89-7	3-chloro-4-(dichloromethyl)-2(5h)-furanone;3-chloro-4-(dichloromethyl)-2-(5h)-furanone	O=C1C(Cl)=C(C(Cl)Cl)CO1	in vitro Ames positive	in vitro Ames positive	OCC(C(Cl)Cl)=C(Cl)C(O)=O; OCC(=C(Cl)C(O)=O)C(O)(Cl)Cl; OC(=O)C(Cl)=C(C=O)C(Cl)Cl; OCC(CCl)=C(Cl)C(O)=O; OCC(=C(Cl)C(O)=O)C(=O)Cl; OC(=O)C(C(Cl)Cl)=C(Cl)C(O)=O; OC(=O)C(Cl)=C(CCl)C=O
125974-01-8	3-chloro-4-(chloromethyl)-2(5h)-furanone	O=C1C(Cl)=C(CCl)CO1	in vitro Ames positive	in vitro Ames positive	OCC(CCl)=C(Cl)C(O)=O; OC(=O)C(Cl)=C(CCl)C=O; OC(=O)C(CCl)=C(Cl)C(O)=O
125974-08-5	3-chloro-4-(chloromethyl)-5-hydroxy-2(5h)-furanone	OC1C(CCl)=C(Cl)C(=O)O1	in vitro Ames positive	in vitro Ames positive	OC(O)C(CCl)=C(Cl)C(O)=O; OC(=O)C(Cl)=C(CCl)C=O; OC(=O)C(CCl)=C(Cl)C(O)=O
132059-51-9	3-chloro-4-(bromochloromethyl)-5-hydroxy-2(5h)-furanone	OC1C(C(Cl)Br)=C(Cl)C(=O)O1	in vitro Ames positive	in vitro Ames positive	OC(O)C(C(Cl)Br)=C(Cl)C(O)=O; OC(=O)C(Cl)=C(C=O)C(Cl)Br; OC(=O)C(C(Cl)Br)=C(Cl)C(O)=O
132059-52-0	3-chloro-4-(dibromomethyl)-5-hydroxy-2(5h)-furanone	OC1C(C(Br)Br)=C(Cl)C(=O)O1	in vitro Ames positive	in vitro Ames positive	OC(O)C(C(Br)Br)=C(Cl)C(O)=O; OC(=O)C(Cl)=C(C=O)C(Br)Br; OC(=O)C(C(Br)Br)=C(Cl)C(O)=O; OC(O)C(CBr)=C(Cl)C(O)=O; OC(=O)C(Cl)=C(CBr)C=O
132059-53-1	3-bromo-4-(dibromomethyl)-5-hydroxy-2(5h)-furanone	OC1C(C(Br)Br)=C(Br)C(=O)O1	in vitro Ames positive	in vitro Ames positive	OC(O)C(C(Br)Br)=C(Br)C(O)=O; OC(=O)C(Br)=C(C=O)C(Br)Br; OC(=O)C(C(Br)Br)=C(Br)C(O)=O; OC(O)C(CBr)=C(Br)C(O)=O; OC(=O)C(Br)=C(CBr)C=O
149418-41-7	3,4-dibromo-2(5h)-furanone	O=C1C(Br)=C(Br)CO1	in vitro Ames positive	in vitro Ames positive	OCC(Br)=C(Br)C(O)=O; OC(=O)C(Br)=C(Br)C=O; OC(=O)C(Br)=C(Br)C(O)=O
199536-62-4	3-bromo-4-(bromomethyl)-2(5h)-furanone	O=C1C(Br)=C(CBr)CO1	in vitro Ames positive	in vitro Ames positive	OCC(CBr)=C(Br)C(O)=O; OC(=O)C(Br)=C(CBr)C=O; OC(=O)C(CBr)=C(Br)C(O)=O
199536-64-6	3-bromo-4-(bromomethyl)-5-hydroxy-2(5h)-furanone	OC1C(CBr)=C(Br)C(=O)O1	in vitro Ames positive	in vitro Ames positive	OC(O)C(CBr)=C(Br)C(O)=O; OC(=O)C(Br)=C(CBr)C=O; OC(=O)C(CBr)=C(Br)C(O)=O
199536-65-7	3-chloro-4-(bromomethyl)-2(5h)-furanone	O=C1C(Cl)=C(CBr)CO1	in vitro Ames positive	in vitro Ames positive	OCC(CBr)=C(Cl)C(O)=O; OC(=O)C(Cl)=C(CBr)C=O; OC(=O)C(CBr)=C(Cl)C(O)=O
199536-79-3	3-bromo-4-(dibromomethyl)-2(5h)-furanone	O=C1C(Br)=C(C(Br)Br)CO1	in vitro Ames positive	in vitro Ames positive	OCC(C(Br)Br)=C(Br)C(O)=O; OCC(=C(Br)C(O)=O)C(O)(Br)Br; OC(=O)C(Br)=C(C=O)C(Br)Br; OCC(CBr)=C(Br)C(O)=O; OCC(=C(Br)C(O)=O)C(=O)Br; OC(=O)C(C(Br)Br)=C(Br)C(O)=O; OC(=O)C(Br)=C(CBr)C=O
199536-82-8	3-chloro-4-(dibromomethyl)-2(5h)-furanone	O=C1C(Cl)=C(C(Br)Br)CO1	in vitro Ames positive	in vitro Ames positive	OCC(C(Br)Br)=C(Cl)C(O)=O; OCC(=C(Cl)C(O)=O)C(O)(Br)Br; OC(=O)C(Cl)=C(C=O)C(Br)Br; OCC(CBr)=C(Cl)C(O)=O; OCC(=C(Cl)C(O)=O)C(=O)Br; OC(=O)C(C(Br)Br)=C(Cl)C(O)=O; OC(=O)C(Cl)=C(CBr)C=O
199536-84-0	3-bromo-4-(chloromethyl)-2(5h)-furanone	O=C1C(Br)=C(CCl)CO1	in vitro Ames positive	in vitro Ames positive	OCC(CCl)=C(Br)C(O)=O; OC(=O)C(Br)=C(CCl)C=O; OC(=O)C(CCl)=C(Br)C(O)=O
87-68-3	Hexachloro-1,3-butadiene	ClC(Cl)=C(Cl)C(Cl)=C(Cl)Cl	in vitro Ames positive	in vitro Ames positive	ClC(Cl)=C(Cl)C(Cl)=C(Cl)Cl; ClC(Cl)=C(Cl)C1(Cl)C(Cl)(Cl)O1
13171-21-6	phosphamidon	CCN(CC)C(=O)C(Cl)=C(C)OP(=O)(OC)OC	in vitro Ames positive	in vitro Ames positive	CCN(CC)C(=O)C(Cl)=C(C)OP(=O)(OC)OC; CCNC(=O)C(Cl)=C(C)OP(=O)(OC)OC; CCN(CC)C(=O)C(Cl)=C(C)OP(O)(=O)OC; CCN(CC)C(=O)C(Cl)=C(C)O; CC(=C(Cl)C(N)=O)OP(=O)(OC)OC; CC(=C(Cl)C(N)=O)OP(O)(=O)OC; CC(O)=C(Cl)C(N)=O; CCNC(=O)C(Cl)=C(C)OP(O)(=O)OC
21739-91-3	Cytembena	COc1ccc(C(=O)C(\Br)=C/C(=O)O{-}.[Na]{+})cc1	in vitro Ames positive	in vitro Ames positive	COc1ccc(C(=O)C(Br)=CC(O)=O)cc1; Oc1ccc(C(=O)C(Br)=CC(O)=O)cc1
14214-31-4	2-chloro-3-isothiocyanato-1-propene	C=C(Cl)CN=C=S	in vitro Ames positive	in vitro Ames positive	C=C(Cl)C=O
701909-41-3	2-chloroacrylic acid 3,3,4,4,5,5,6,6,6-nonafluorohexyl ester	C=C(Cl)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F	in vitro Ames positive	in vitro Ames positive	C=C(Cl)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F; C=C(Cl)C(O)=O; O=CC=C(F)C(F)(F)C(F)(F)C(F)(F)F
78-88-6	2,3-Dichloro-1-propene; 2,3-dichloropropene; 2,3-dichloropropene	C=C(Cl)CCl	in vitro Ames positive	in vitro Ames positive	C=C(Cl)CCl; C=C(Cl)C(O)Cl; C=C(Cl)C=O; C=C(Cl)C(O)=O
178043-48-6	3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propan-1-ol	OCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl	in vitro Ames positive	in vitro Ames positive	O=CC=C(Cl)Cl
6684-16-8	N-(2-chloro-3-phenyliminoprop-1-enyl)aniline hydrochloride	Cl_Cl/C(=C\Nc1ccccc1)/C=N/c1ccccc1	in vitro Ames positive	in vitro Ames positive	O=CC(Cl)=CNc1ccccc1; Oc1ccc(NC=C(Cl)C=O)cc1; OC(=O)C(Cl)=CNc1ccccc1; Oc1ccc(NC=C(Cl)C(O)=O)cc1
67271-32-3	ethyl 2-chloro-3-oxohexanoate	CCCC(=O)C(Cl)C(=O)OCC	in vitro Ames positive	in vitro Ames positive	CCCC(O)=C(Cl)C(=O)OCC; CCCC(=O)C(Cl)=C(O)OCC; CCCC(O)=C(Cl)C(O)=O; CCOC(O)=C(Cl)C(=O)CC(C)O
179101-81-6	Pyridalyl	FC(F)(F)c1cccc(OCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)n1	in vitro Ames negative	in vitro Ames positive	O=CC=C(Cl)Cl