Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	55925
Common Name:	Chlorethoxyfos
Systematic Name:	O,O-diethyl O-(1,2,2,2-tetrachloroethyl) phosphorothioate
RefMet Name:	Chlorethoxyfos
Synonyms:	Chlorethoxyphos; Chloroethoxyfos; O,O-diethyl O-(1,2,2,2-tetrachloroethyl) thiophosphate [PubChem Synonyms]
Exact Mass:	333.8921 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C6H11Cl4O3PS
InChIKey:	XFDJMIHUAHSGKG-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Organic thiophosphoric acids and derivatives [C0001303]
ClassyFire subclass:	Thiophosphoric acid esters [C0001572]
ClassyFire direct parent:	Thiophosphate triesters [C0003384]
SMILES:	CCOP(=S)(OCC)OC(C(Cl)(Cl)Cl)Cl
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	91655
CHEBI ID:	38590
EPA CompTox DB:	DTXCID0012344
Plant Metabolite Hub(Pmhub):	MS000026679

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y