Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	55020
Common Name:	Dimethoate
Systematic Name:	O,O-dimethyl S-[2-(methylamino)-2-oxoethyl] phosphorodithioate
RefMet Name:	Dimethoate
Synonyms:	2-Dimethoxyphosphinothioylthio-N-methylacetamide; Dimethoate; O,O-dimethyl S-[2-(methylamino)-2-oxoethyl] dithiophosphate; Phosphamide; Phosphorodithioic acid, O,O-dimethyl S-(2-(methylamino)-2-oxoethyl) ester [PubChem Synonyms]
Exact Mass:	228.9996 (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:	C5H12NO3PS2
InChIKey:	MCWXGJITAZMZEV-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Organic dithiophosphoric acids and derivatives [C0003385]
ClassyFire subclass:	Dithiophosphate O-esters [C0004164]
ClassyFire direct parent:	Dithiophosphate O-esters [C0004164]
MoNA MS spectra:	View MS spectra
SMILES:	CNC(=O)CSP(=S)(OC)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	3082
CHEBI ID:	34714
HMDB ID:	HMDB0251379
EPA CompTox DB:	DTXCID50479
Plant Metabolite Hub(Pmhub):	MS000002261

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