Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	45116
Common Name:	Methomyl
Systematic Name:	(E)-[1-(methylsulfanyl)ethylidene]amino N-methylcarbamate
RefMet Name:	Methomyl
Synonyms:	[PubChem Synonyms]
Exact Mass:	162.0463 (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:	C5H10N2O2S
InChIKey:	UHXUZOCRWCRNSJ-UHFFFAOYSA-N
ClassyFire superclass:	Organosulfur compounds [C0000004]
ClassyFire class:	Sulfenyl compounds [C0003260]
ClassyFire subclass:	Sulfenyl compounds [C0003260]
ClassyFire direct parent:	Aliphatic acyclic compounds
MoNA MS spectra:	View MS spectra
SMILES:	CC(=NOC(=O)NC)SC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5353758
CHEBI ID:	6835
HMDB ID:	HMDB0031804
KEGG ID:	C11196
Chemspider ID:	4510206
EPA CompTox DB:	DTXCID40810024
Plant Metabolite Hub(Pmhub):	MS000002079

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