Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43184
Common Name:	Metronidazole
Systematic Name:	2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethan-1-ol
RefMet Name:	Metronidazole
Synonyms:	[PubChem Synonyms]
Exact Mass:	171.0644 (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:	C6H9N3O3
InChIKey:	VAOCPAMSLUNLGC-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Azoles [C0000436]
ClassyFire subclass:	Imidazoles [C0000078]
ClassyFire direct parent:	Nitroimidazoles [C0000242]
MoNA MS spectra:	View MS spectra
SMILES:	Cc1ncc(n1CCO)[N+](=O)[O-]
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	4173
CHEBI ID:	6909
HMDB ID:	HMDB0015052
KEGG ID:	C07203
Chemspider ID:	4029
EPA CompTox DB:	DTXCID20892
Plant Metabolite Hub(Pmhub):	MS000000749

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