Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	49561
Common Name:	Acetylisoniazid
Systematic Name:	N-[(pyridin-4-yl)carbonyl]ethanehydrazonic acid
RefMet Name:	Acetylisoniazid
Synonyms:	[PubChem Synonyms]
Exact Mass:	179.0695 (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:	C8H9N3O2
InChIKey:	CVBGNAKQQUWBQV-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Pyridines and derivatives
ClassyFire subclass:	Pyridinecarboxylic acids and derivatives
ClassyFire direct parent:	Pyridinecarboxylic acids and derivatives
SMILES:	CC(=O)NNC(=O)c1ccncc1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	71602
CHEBI ID:	7207
HMDB ID:	HMDB0041821
KEGG ID:	C07585
Chemspider ID:	64672
Plant Metabolite Hub(Pmhub):	MS000019596

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