Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37997
Common Name:	o-Cresol
Systematic Name:	2-methylphenol
RefMet Name:	o-Cresol
Synonyms:	[PubChem Synonyms]
Exact Mass:	108.0575 (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:	C7H8O
InChIKey:	QWVGKYWNOKOFNN-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Phenols [C0000134]
ClassyFire subclass:	Cresols [C0001272]
ClassyFire direct parent:	Ortho cresols [C0001274]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	Cc1ccccc1O
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:	335
CHEBI ID:	28054
HMDB ID:	HMDB0002055
KEGG ID:	C01542
Chemspider ID:	13835772
BMRB ID:	bmse000433
MetaCyc ID:	CPD-109
Natural Products Atlas ID:	NP000242
NP-MRD ID(NMR):	NP0000361
EPA CompTox DB:	DTXCID901808
Plant Metabolite Hub(Pmhub):	MS000017271

Calculated physicochemical properties (?):

Heavy Atoms:	8
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	0
van der Waals Molecular volume:	107.27 Å3 molecule-1
Toplogical Polar Sufrace Area:	20.23 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	1
logP:	1.70
Molar Refractivity:	32.84
Fraction sp3 Carbons:	0.14
sp3 Carbons:	1

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