Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	55957
Common Name:	Ethion
Systematic Name:	O,O,O',O'-tetraethyl S,S'-methanediyl bis(phosphorodithioate)
Synonyms:	Bis(S-(diethoxyphosphinothioyl)mercapto)methane; O,O,O',O'-Tetraethyl S,S'-methylenebis(phosphorodithioate); O,O,O',O'-tetraethyl S,S'-methanediyl bis(dithiophosphate); S,S'-Methylene bis(O,O-diethyl phosphorodithioate) [PubChem Synonyms]
Exact Mass:	383.9876 (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:	C9H22O4P2S4
InChIKey:	RIZMRRKBZQXFOY-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives
ClassyFire class:	Organic dithiophosphoric acids and derivatives
ClassyFire subclass:	Dithiophosphate O-esters
ClassyFire direct parent:	Dithiophosphate O-esters
Massbank MS spectra:	View MS spectra
SMILES:	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	3286
CHEBI ID:	38663
HMDB ID:	HMDB0252018
EPA CompTox DB:	DTXCID204086
Plant Metabolite Hub(Pmhub):	MS000002584

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.