Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38220
Common Name:	4-Nitrocatechol
Systematic Name:	4-nitrobenzene-1,2-diol
RefMet Name:	4-Nitrocatechol
Synonyms:	[PubChem Synonyms]
Exact Mass:	155.0219 (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:	C6H5NO4
InChIKey:	XJNPNXSISMKQEX-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Phenols [C0000134]
ClassyFire subclass:	Nitrophenols [C0000141]
ClassyFire direct parent:	Nitrophenols [C0000141]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1cc(c(cc1[N+](=O)[O-])O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	3505109
CHEBI ID:	16318
HMDB ID:	HMDB0002916
KEGG ID:	C02235
Chemspider ID:	2745027
BMRB ID:	bmse000265
MetaCyc ID:	CPD-158
NP-MRD ID(NMR):	NP0002671
EPA CompTox DB:	DTXCID10109295
Plant Metabolite Hub(Pmhub):	MS000000217

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