Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	153314
Common Name:	P-nitrobiphenyl
Systematic Name:	4-nitro-1,1'-biphenyl
Synonyms:	PNB [PubChem Synonyms]
Exact Mass:	199.0633 (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:	C12H9NO2
InChIKey:	BAJQRLZAPXASRD-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Biphenyls and derivatives [C0000041]
SMILES:	c1ccc(cc1)c1ccc(cc1)N(=O)=O
Studies:	Available studies(via PubChem CID)

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External database links:

PubChem CID:	7114
CHEBI ID:	82504
Drugbank ID:	DB12300
CHEMBL ID:	CHEMBL352531
Plant Metabolite Hub(Pmhub):	MS000027202

Calculated physicochemical properties:

No data available

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