Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52301
Common Name:	2,4-dinitrophenol
Systematic Name:	2,4-dinitrophenol
RefMet Name:	2,4-Dinitrophenol
Synonyms:	[PubChem Synonyms]
Exact Mass:	184.0120 (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:	C6H4N2O5
InChIKey:	UFBJCMHMOXMLKC-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Phenols [C0000134]
ClassyFire subclass:	Nitrophenols [C0000141]
ClassyFire direct parent:	Dinitrophenols [C0004505]
Massbank MS spectra:	View MS spectra
SMILES:	c1cc(c(cc1[N+](=O)[O-])[N+](=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:	1493
CHEBI ID:	42017
HMDB ID:	HMDB0245462
KEGG ID:	C02496
Plant Metabolite Hub(Pmhub):	MS000002520

Calculated physicochemical properties (?):

Heavy Atoms:	13
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	2
van der Waals Molecular volume:	141.85 Å3 molecule-1
Toplogical Polar Sufrace Area:	106.51 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	7
logP:	1.21
Molar Refractivity:	41.42
Fraction sp3 Carbons:	0.00
sp3 Carbons:	0

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