CAS	Chemical Name	SMILES	#Obs_CA_with_S9	#in vitro predicted CA with S9	Metabo Smiles
78-42-2	Tris (2-Ethylhexyl) Phosphate	CCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CC)CCCC	in vitro CA negative	in vitro CA negative	CCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CC)CCCC; CCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CC)CCCCO; CCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CCCC)CCO; CCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CC)CCC(C)O; CCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CCCC)C(C)O; CCCCC(CC)COP(O)(=O)OCC(CC)CCCC
78-51-3	Tri(2-butoxyethyl) phosphate	CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC	in vitro CA negative	in vitro CA negative	CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC; CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCCO; CCCCOCCOP(=O)(OCCOCCCC)OCCOCCC(C)O; CCCCOCCOP(=O)(OCCOCCCC)OCCOCC(O)=O; CCCCOCCOP(O)(=O)OCCOCCCC
1241-94-7	2-Ethylhexyl diphenylphosphate	CCCCC(CC)COP(=O)(Oc1ccccc1)Oc1ccccc1	in vitro CA negative	in vitro CA negative	CCCCC(CC)COP(=O)(Oc1ccccc1)Oc1ccccc1; CCCCC(CCO)COP(=O)(Oc1ccccc1)Oc1ccccc1; CCC(CCCCO)COP(=O)(Oc1ccccc1)Oc1ccccc1; CCCCC(COP(=O)(Oc1ccccc1)Oc1ccccc1)C(C)O; CCC(CCC(C)O)COP(=O)(Oc1ccccc1)Oc1ccccc1; CCCCC(CC)COP(O)(=O)Oc1ccccc1; CCCCC(CC=O)COP(=O)(Oc1ccccc1)Oc1ccccc1; CCC(CCCC=O)COP(=O)(Oc1ccccc1)Oc1ccccc1; CC(O)C(CCCCO)COP(=O)(Oc1ccccc1)Oc1ccccc1; CC(O)CCC(COP(=O)(Oc1ccccc1)Oc1ccccc1)C(C)O; CCCCC(COP(=O)(Oc1ccccc1)Oc1ccccc1)C(C)=O; CCCCC(COP(O)(=O)Oc1ccccc1)C(C)O; CC(O)CCC(CCO)COP(=O)(Oc1ccccc1)Oc1ccccc1; CCC(CCC(C)=O)COP(=O)(Oc1ccccc1)Oc1ccccc1; CCC(CCC(C)O)COP(O)(=O)Oc1ccccc1; CCCCC(CCO)COP(O)(=O)Oc1ccccc1; CCC(CCCCO)COP(O)(=O)Oc1ccccc1
107-66-4	Dibutyl phosphate	CCCCOP(O)(=O)OCCCC	in vitro CA negative	in vitro CA negative	CCCCOP(O)(=O)OCCCC; CCCCOP(O)(=O)OCCCCO; CCCCOP(O)(=O)OCCC(C)O; CCCCOP(O)(=O)OCCCC=O; CC(O)CCOP(O)(=O)OCCCCO; CC(O)CCOP(O)(=O)OCCC(C)O; CCCCOP(O)(=O)OCCC(C)=O; CCCCOP(O)(=O)OCCCC(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 negative	O=P(OCC(Cl)CCl)(OCC(Cl)CCl)OCC(Cl)CCl; OP(=O)(OCC(Cl)CCl)OCC(Cl)CCl; O=P(OCC(Cl)CCl)(OCC(Cl)CCl)OC=C(Cl)CCl; OP(=O)(OCC(Cl)CCl)OC=C(Cl)CCl; O=P(OCC(Cl)CCl)(OCC(Cl)CCl)OC1C(Cl)(CCl)O1
333-41-5	phosphorothioic_acid,_o,o-diethyl_o-(2-isopropyl-6-methyl-4-pyrimidinyl)_ester	CCOP(=S)(OCC)Oc1cc(C)nc(C(C)C)n1	in vitro CA positive	in vitro CA positive	CCOP(=S)(OCC)Oc1cc(C)nc(C(C)C)n1
2921-88-2	Phosphorothioic_acid,_O,O-diethyl_O-(3,5,6-trichloro-2-pyridinyl)_ester	CCOP(=S)(OCC)Oc1c(Cl)cc(Cl)c(Cl)n1	in vitro CA positive	in vitro CA positive	CCOP(=S)(OCC)Oc1c(Cl)cc(Cl)c(Cl)n1
126-73-8	Tributyl phosphate	CCCCOP(=O)(OCCCC)OCCCC	in vitro CA negative	in vitro CA negative	CCCCOP(=O)(OCCCC)OCCCC; CCCCOP(=O)(OCCCC)OCCCCO; CCCCOP(O)(=O)OCCCC; CCCCOP(=O)(OCCCC)OCCC(C)O; CCCCOP(=O)(OCCCC)OCCCC=O; CCCCOP(=O)(OCCCCO)OCCC(C)O; CCCCOP(=O)(OCCC(C)O)OCCC(C)O; CCCCOP(=O)(OCCCC)OCCC(C)=O; CCCCOP(O)(=O)OCCC(C)O; CCCCOP(=O)(OCCCC)OCCCC(O)=O
5412-25-9	Bis(2,3-dibromopropyl)phosphate	OP(=O)(OCC(Br)CBr)OCC(Br)CBr	in vitro CA positive	in vitro CA negative	OP(=O)(OCC(Br)CBr)OCC(Br)CBr; OP(=O)(OCC(Br)CBr)OCS{+}1CC1Br; OP(=O)(OCC(Br)CBr)OCC1C(Br)S{+}1
52-68-6	Trichlorfon	COP(=O)(C(O)C(Cl)(Cl)Cl)OC	in vitro CA positive	in vitro CA positive	COP(=O)(C(O)C(Cl)(Cl)Cl)OC
60-51-5	Dimethoate	CNC(=O)CSP(=S)(OC)OC	in vitro CA positive	in vitro CA positive	CNC(=O)CSP(=S)(OC)OC
62-73-7	Dichlorvos	COP(=O)(OC)OC=C(Cl)Cl	in vitro CA positive	in vitro CA positive	COP(=O)(OC)OC=C(Cl)Cl
121-75-5	Malathione	CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC	in vitro CA positive	in vitro CA negative	CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC; CCOC(=O)CC(C(O)=O)SP(=S)(OC)OC; CCOC(=O)C(CC(O)=O)SP(=S)(OC)OC; CCOC(=O)CC(C(=O)OCC)SP(=O)(OC)OC; COP(=S)(OC)SC(CC(O)=O)C(O)=O; CCOC(=O)CC(C(O)=O)SP(=O)(OC)OC; CCOC(=O)C(CC(O)=O)SP(=O)(OC)OC; COP(=O)(OC)SC(CC(O)=O)C(O)=O
122-14-5	Fenitrothion	Cc1cc(OP(=S)(OC)OC)ccc1N(=O)=O	in vitro CA positive	in vitro CA positive	Cc1cc(OP(=S)(OC)OC)ccc1N(=O)=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 negative	O=P(OCC(Br)CBr)(OCC(Br)CBr)OCC(Br)CBr; OP(=O)(OCC(Br)CBr)OCC(Br)CBr; O=P(OCC(Br)CBr)(OCC(Br)CBr)OCS{+}1CC1Br; O=P(OCC(Br)CBr)(OCC(Br)CBr)OCC1C(Br)S{+}1; OP(=O)(OCC(Br)CBr)OCS{+}1CC1Br; OP(=O)(OCC(Br)CBr)OCC1C(Br)S{+}1
50957-96-5	Phosphoric acid, dodecyl ester, sodium salt	CCCCCCCCCCCCOP(O)(=O)O{-}.[Na]{+}	in vitro CA positive	in vitro CA negative	CCCCCCCCCCCCOP(O)(O)=O; CCCCCCCCCCCCOP(O)(O)=O; OCCCCCCCCCCCCOP(O)(O)=O; CC(O)CCCCCCCCCCOP(O)(O)=O; OP(O)(=O)OCCCCCCCCCCCC=O; CC(=O)CCCCCCCCCCOP(O)(O)=O; OC(=O)CCCCCCCCCCCOP(O)(O)=O
512-56-1	Trimethylphosphate	COP(=O)(OC)OC	in vitro CA positive	in vitro CA positive	COP(=O)(OC)OC
20120-33-6	Phosphonic acid, P-(3-((hydroxymethyl)amino)-3-oxopropyl)-, dimethyl ester	COP(=O)(CCC(=O)NCO)OC	in vitro CA positive	in vitro CA negative	COP(=O)(CCC(=O)NCO)OC; COP(=O)(CCC(N)=O)OC; COP(O)(=O)CCC(=O)NCO; COP(O)(=O)CCC(N)=O; COP(=O)(CCC(O)=O)OC
5550-12-9	Disodium 5'-guanylate	NC1NC(=O)C2=C(N=1)N(C{P-}1C{P+}(O)C{P+}(O)C{P-}(COP(=O)(O{-}.[Na]{+})O{-}.[Na]{+})O1)C=N2	in vitro CA positive	in vitro CA negative	NC1NC(=O)C2=C(N=1)N(C1C(O)C(O)C(COP(O)(O)=O)O1)C=N2; NC1NC(=O)C2=C(N=1)N(C1C(O)C(O)C(COP(O)(O)=O)O1)C=N2; OC1C(COP(O)(O)=O)OC(N2C=NC3=C2N=C(NO)NC3=O)C1O; OC1C(COP(O)(O)=O)OC(N2C=NC3=C2NC(=NO)NC3=O)C1O; NC(NC1=C(C(O)=O)N=CN1C1C(O)C(O)C(COP(O)(O)=O)O1)=NO
1445-75-6	Diisopropyl methylphosphonate	CC(C)OP(C)(=O)OC(C)C	in vitro CA positive	in vitro CA negative	CC(C)OP(C)(=O)OC(C)C; CC(C)OP(C)(O)=O
756-79-6	Dimethyl methylphosphonate; DMMP	COP(C)(=O)OC	in vitro CA positive	in vitro CA negative	COP(C)(=O)OC; COP(C)(O)=O
86-50-0	Azinphos-methyl	COP(=S)(OC)SCN1C(=O)c2ccccc2N=N1	in vitro CA positive	in vitro CA positive	COP(=S)(OC)SCN1C(=O)c2ccccc2N=N1
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 negative	OP(=O)(OCC(Br)CBr)OCC(Br)CBr; OP(=O)(OCC(Br)CBr)OCC(Br)CBr; OP(=O)(OCC(Br)CBr)OCS{+}1CC1Br; OP(=O)(OCC(Br)CBr)OCC1C(Br)S{+}1
6923-22-4	Monocrotophos	CC(=CC(=O)NC)OP(=O)(OC)OC	in vitro CA positive	in vitro CA positive	CC(=CC(=O)NC)OP(=O)(OC)OC
301-12-2	Oxydemeton-methyl	CCS(=O)CCSP(=O)(OC)OC	in vitro CA positive	in vitro CA positive	CCS(=O)CCSP(=O)(OC)OC