Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	45604
Common Name:	2-(1-Methylpropyl)-4,6-dinitrophenol
Systematic Name:	2-(butan-2-yl)-4,6-dinitrophenol
RefMet Name:	2-(1-Methylpropyl)-4,6-dinitrophenol
Synonyms:	[PubChem Synonyms]
Exact Mass:	240.0746 (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:	C10H12N2O5
InChIKey:	OWZPCEFYPSAJFR-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Phenols [C0000134]
ClassyFire subclass:	Nitrophenols [C0000141]
ClassyFire direct parent:	Dinitrophenols [C0004505]
MoNA MS spectra:	View MS spectra
SMILES:	CCC(C)c1cc(cc(c1O)N(=O)=O)N(=O)=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6950
HMDB ID:	HMDB0032559
KEGG ID:	C14302
Chemspider ID:	6684
Plant Metabolite Hub(Pmhub):	MS000001161

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