Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50484
Common Name:	N-acetoxy-1,1'-biphenyl-4-amine
Systematic Name:	O-acetyl-N-([1,1'-biphenyl]-4-yl)hydroxylamine
Synonyms:	N-acetoxy-4-aminobiphenyl; N-hydroxy-4-aminobiphenyl O-acetylated conjugate [PubChem Synonyms]
Exact Mass:	227.0946 (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:	C14H13NO2
InChIKey:	NRUZSSFWZUVQMS-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Biphenyls and derivatives [C0000041]
ClassyFire direct parent:	Biphenyls and derivatives [C0000041]
SMILES:	CC(=O)ONc1ccc(cc1)c1ccccc1
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	189661
CHEBI ID:	16395
MetaCyc ID:	N-ACETOXY-4-AMINOBIPHENYL
Plant Metabolite Hub(Pmhub):	MS000018007

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