Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	56092
Common Name:	Terbufos
Systematic Name:	S-[(tert-butylsulfanyl)methyl] O,O-diethyl phosphorodithioate
RefMet Name:	Terbufos
Synonyms:	Counter; Phosphorodithioic acid S-((tert-butylthio)methyl) O,O-diethyl ester; S-[(tert-butylsulfanyl)methyl] O,O-diethyl dithiophosphate; S-t-Butylthio-methyl-O,O-diethyl phosphorodithioate [PubChem Synonyms]
Exact Mass:	288.0441 (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:	C9H21O2PS3
InChIKey:	XLNZEKHULJKQBA-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]
SMILES:	CCOP(=S)(OCC)SCSC(C)(C)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	25670
CHEBI ID:	38960
HMDB ID:	HMDB0258828
MetaCyc ID:	CPD-12806
EPA CompTox DB:	DTXCID702254
Plant Metabolite Hub(Pmhub):	MS000026690

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