Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50755
Common Name:	4-nitroaniline
Systematic Name:	4-nitroaniline
RefMet Name:	4-Nitroaniline
Synonyms:	1-amino-4-nitrobenzene; 4-nitraniline; 4-nitroaniline; p-aminonitrobenzene; p-nitraniline; p-nitrophenylamine [PubChem Synonyms]
Exact Mass:	138.0429 (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:	C6H6N2O2
InChIKey:	TYMLOMAKGOJONV-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Nitrobenzenes [C0000036]
ClassyFire direct parent:	Nitrobenzenes [C0000036]
MoNA MS spectra:	View MS spectra
SMILES:	c1cc(ccc1N)[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:	7475
CHEBI ID:	17064
HMDB ID:	HMDB0246529
MetaCyc ID:	4-NITROANILINE
Plant Metabolite Hub(Pmhub):	MS000002234

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