Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	66939
Common Name:	4-nitrobenzoic acid
Systematic Name:	4-nitrobenzoic acid
RefMet Name:	4-Nitrobenzoic acid
Synonyms:	1-Carboxy-4-nitrobenzene; 4-Nitrodracylic acid; Nitrodracylic acid; p-Nitrobenzenecarboxylic acid; p-Nitrobenzoic acid; p-Nitrodracylic acid [PubChem Synonyms]
Exact Mass:	167.0219 (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:	C7H5NO4
InChIKey:	OTLNPYWUJOZPPA-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Benzoic acids and derivatives [C0000176]
ClassyFire direct parent:	Nitrobenzoic acids and derivatives [C0001992]
Massbank MS spectra:	View MS spectra
SMILES:	c1cc(ccc1C(=O)O)[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:	6108
CHEBI ID:	262350
HMDB ID:	HMDB0246532
Plant Metabolite Hub(Pmhub):	MS000002439

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