Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52875
Common Name:	4-nitroanisole
Systematic Name:	1-methoxy-4-nitrobenzene
RefMet Name:	4-Nitroanisole
Synonyms:	4-Methoxynitrobenzene; 4-Nitroanisole; 4-Nitrophenyl methyl ether; p-Methoxynitrobenzene; p-Nitroanisole [PubChem Synonyms]
Exact Mass:	153.0426 (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:	C7H7NO3
InChIKey:	BNUHAJGCKIQFGE-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Nitrobenzenes [C0000036]
ClassyFire direct parent:	Nitrophenyl ethers [C0004671]
MoNA MS spectra:	View MS spectra
SMILES:	COc1ccc(cc1)[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:	7485
CHEBI ID:	1911
HMDB ID:	HMDB0246530
KEGG ID:	C07555
Plant Metabolite Hub(Pmhub):	MS000019586

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