Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37812
Common Name:	Diethylthiophosphate
Systematic Name:	diethoxy(sulfanylidene)phosphinous acid
RefMet Name:	Diethylthiophosphate
Synonyms:	[PubChem Synonyms]
Exact Mass:	170.0167 (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:	C4H11O3PS
InChIKey:	PKUWKAXTAVNIJR-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Organic thiophosphoric acids and derivatives [C0001303]
ClassyFire subclass:	Thiophosphoric acid esters [C0001572]
ClassyFire direct parent:	Thiophosphate diesters [C0003383]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CCOP(=S)(O)OCC
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	655
CHEBI ID:	28006
HMDB ID:	HMDB0001460
KEGG ID:	C06607
Chemspider ID:	635
METLIN ID:	6256
MetaCyc ID:	DIETHYLTHIOPHOSPHATE
NP-MRD ID(NMR):	NP0001024
Plant Metabolite Hub(Pmhub):	MS000007245

Calculated physicochemical properties (?):

Heavy Atoms:	9
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	4
van der Waals Molecular volume:	142.47 Å3 molecule-1
Toplogical Polar Sufrace Area:	38.69 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	3
logP:	2.67
Molar Refractivity:	40.82
Fraction sp3 Carbons:	1.00
sp3 Carbons:	4

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