Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43209
Common Name:	Isoniazid
Systematic Name:	pyridine-4-carbohydrazide
RefMet Name:	Isoniazid
Synonyms:	[PubChem Synonyms]
Exact Mass:	137.0589 (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:	C6H7N3O
InChIKey:	QRXWMOHMRWLFEY-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Pyridines and derivatives [C0000089]
ClassyFire subclass:	Pyridinecarboxylic acids and derivatives [C0001322]
ClassyFire direct parent:	Pyridinecarboxylic acids and derivatives [C0001322]
MoNA MS spectra:	View MS spectra
SMILES:	c1cnccc1C(=O)NN
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	3767
CHEBI ID:	6030
HMDB ID:	HMDB0015086
KEGG ID:	C07054
Chemspider ID:	3635
MetaCyc ID:	ISONIAZIDE
EPA CompTox DB:	DTXCID20755
Plant Metabolite Hub(Pmhub):	MS000000870

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