Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	55986
Common Name:	Omethoate
Systematic Name:	O,O-dimethyl S-[2-(methylamino)-2-oxoethyl] phosphorothioate
RefMet Name:	Omethoate
Synonyms:	2-Dimethoxyphosphinoylthio-N-methylacetamide; Dimethoxon; O,O-Dimethyl S-((methylcarbamoyl)methyl)phosphorothioate; O,O-Dimethyl S-(N-methylcarbamoylmethyl) phosphorothiolate; O,O-Dimethyl S-(N-methylcarbamoylmethyl) thiophosphate; O,O-Dimethyl S-[(methylcarbamoyl)methyl] phosphorothioate; O,O-Dimethyl-S-(N-methylcarbamoylmethyl)phosphorothioate; O,O-dimethyl S-[2-(methylamino)-2-oxoethyl] thiophosphate; Phosphorothioic acid, O,O-dimethyl S-(2-(methylamino)-2-oxoethyl) ester [PubChem Synonyms]
Exact Mass:	213.0225 (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:	C5H12NO4PS
InChIKey:	PZXOQEXFMJCDPG-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:	Carboxylic acid derivatives [C0001093]
ClassyFire direct parent:	Secondary carboxylic acid amides [C0001663]
Massbank MS spectra:	View MS spectra
SMILES:	CNC(=O)CSP(=O)(OC)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	14210
CHEBI ID:	38730
KEGG ID:	C18662
EPA CompTox DB:	DTXCID2017580
Plant Metabolite Hub(Pmhub):	MS000001857

Calculated physicochemical properties (?):

Heavy Atoms:	12
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	5
van der Waals Molecular volume:	176.92 Å3 molecule-1
Toplogical Polar Sufrace Area:	64.63 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	4
logP:	1.15
Molar Refractivity:	48.64
Fraction sp3 Carbons:	0.80
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