Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43426
Common Name:	Fomepizole
Systematic Name:	4-methyl-1H-pyrazole
RefMet Name:	Fomepizole
Synonyms:	[PubChem Synonyms]
Exact Mass:	82.0531 (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:	C4H6N2
InChIKey:	RIKMMFOAQPJVMX-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Azoles [C0000436]
ClassyFire subclass:	Pyrazoles [C0000087]
ClassyFire direct parent:	Pyrazoles [C0000087]
MoNA MS spectra:	View MS spectra
SMILES:	Cc1c[nH]nc1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	3406
CHEBI ID:	5141
HMDB ID:	HMDB0015344
KEGG ID:	C07837
Chemspider ID:	3289
MetaCyc ID:	CPD0-1652
Plant Metabolite Hub(Pmhub):	MS000009723

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