Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	55955
Common Name:	Disulfoton
Systematic Name:	O,O-diethyl S-[2-(ethylsulfanyl)ethyl] dithiophosphate
RefMet Name:	Disulfoton
Synonyms:	O,O-Diethyl S-(2-(ethylthio)ethyl) dithiophosphate; O,O-Diethyl S-(2-ethylmercaptoethyl) dithiophosphate; Phosphorodithioic acid, O,O-diethyl S-(2-(ethylthio)ethyl) ester; S-[2-(ethylsulfanyl)ethyl] O,O-dimethyl dithiophosphate [PubChem Synonyms]
Exact Mass:	274.0285 (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:	C8H19O2PS3
InChIKey:	DOFZAZXDOSGAJZ-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:	CCOP(=S)(OCC)SCCSCC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	3118
CHEBI ID:	38661
HMDB ID:	HMDB0251486
EPA CompTox DB:	DTXCID702018
Plant Metabolite Hub(Pmhub):	MS000026562

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