Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	49582
Common Name:	Chlorpyrifos
Systematic Name:	ethyl 3,5,6-trichloropyridin-2-yl ethoxy(sulfanylidene)phosphonite
Synonyms:	[PubChem Synonyms]
Exact Mass:	348.9263 (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:	C9H11Cl3NO3PS
InChIKey:	SBPBAQFWLVIOKP-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:	Aryl thiophosphates [C0004623]
MoNA MS spectra:	View MS spectra
SMILES:	CCOP(=S)(OCC)Oc1c(cc(c(Cl)n1)Cl)Cl
Studies:	-

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External database links:

PubChem CID:	2730
CHEBI ID:	34631
HMDB ID:	HMDB0041856
KEGG ID:	C14322
Chemspider ID:	2629
MetaCyc ID:	CPD-8963
EPA CompTox DB:	DTXCID80458
Plant Metabolite Hub(Pmhub):	MS000002101

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