Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	55923
Common Name:	Cadusafos
Systematic Name:	O-ethyl S,S-bis(butan-2-yl) phosphorodithioate
RefMet Name:	Cadusafos
Synonyms:	Ebufos; O-Ethyl-S,S-di-sec-butylphosphorodithioate; O-ethyl S,S-bis(1-methylpropyl) dithiophosphate; Phosphorodithioic acid, O-ethyl-, S,S-bis(1-methylpropyl)ester; S,S-Di-sec-butyl O-ethyl phosphorodithioate [PubChem Synonyms]
Exact Mass:	270.0877 (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:	C10H23O2PS2
InChIKey:	KXRPCFINVWWFHQ-UHFFFAOYSA-N
ClassyFire superclass:	Organophosphorus compounds [C0000400]
ClassyFire class:	Organothiophosphorus compounds [C0001438]
ClassyFire subclass:	Organothiophosphorus compounds [C0001438]
ClassyFire direct parent:	Aliphatic acyclic compounds
Massbank MS spectra:	View MS spectra
SMILES:	CCC(C)SP(=O)(OCC)SC(C)CC
Studies:	Available studies (via RefMet name)

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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