Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37674
Common Name:	4-Nitrophenol
Systematic Name:	4-nitrophenol
RefMet Name:	4-Nitrophenol
Synonyms:	[PubChem Synonyms]
Exact Mass:	139.0269 (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:	C6H5NO3
InChIKey:	BTJIUGUIPKRLHP-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Phenols [C0000134]
ClassyFire subclass:	Nitrophenols [C0000141]
ClassyFire direct parent:	Nitrophenols [C0000141]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1cc(ccc1[N+](=O)[O-])O
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	980
CHEBI ID:	16836
HMDB ID:	HMDB0001232
KEGG ID:	C00870
Chemspider ID:	955
METLIN ID:	4100
BMRB ID:	bmse000223
MetaCyc ID:	P-NITROPHENOL
NP-MRD ID(NMR):	NP0000780
EPA CompTox DB:	DTXCID201834
Plant Metabolite Hub(Pmhub):	MS000006757

Calculated physicochemical properties (?):

Heavy Atoms:	10
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	1
van der Waals Molecular volume:	115.91 Å3 molecule-1
Toplogical Polar Sufrace Area:	63.37 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	4
logP:	1.30
Molar Refractivity:	34.76
Fraction sp3 Carbons:	0.00
sp3 Carbons:	0

Human Pathway links:

REACTOME pathways containing this metabolite

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