Metabolite o-Cresol

Name
o-Cresol
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
YW84DH5I7U
CAS number
Not Available
Weight
Average: 108.1378
Monoisotopic: 108.057514878
Chemical Formula
C7H8O
InChI Key
QWVGKYWNOKOFNN-UHFFFAOYSA-N
InChI
InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3
IUPAC Name
2-methylphenol
SMILES
CC1=C(O)C=CC=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0a4i-6900000000-7ba7c816e0edce6b772f
GC-MS Spectrum - EI-BGC-MSsplash10-0a6r-9600000000-5a01d451557a1b35332a
GC-MS Spectrum - EI-BGC-MSsplash10-0pbi-9200000000-be9e6e56af8374e66beb
GC-MS Spectrum - EI-BGC-MSsplash10-0a4i-7900000000-c8eb63e9fe9da99fda0f
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-00ko-5900000000-cef3087dea0c431cce4b
Mass Spectrum (Electron Ionization)MSsplash10-0a4i-9800000000-c390212681445a7e2727
MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)LC-MS/MSsplash10-0a4i-5900000000-c7d0037b6de77737b7e4
MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)LC-MS/MSsplash10-0006-9000000000-151af99851311002a3fa
MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)LC-MS/MSsplash10-03y3-9000000000-260e2bcf6f7dca1a3c9c
MS/MS Spectrum - EI-B (VARIAN MAT-44) , PositiveLC-MS/MSsplash10-0a6r-9600000000-ac87a40c538d227b6915
MS/MS Spectrum - EI-B (HITACHI RMU-6L) , PositiveLC-MS/MSsplash10-0pbi-9200000000-be9e6e56af8374e66beb
MS/MS Spectrum - EI-B (HITACHI RMU-7M) , PositiveLC-MS/MSsplash10-0a4i-7900000000-1a7cfac9452c2b14f977
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4l-7900000000-4dcb7502d587ff47a794
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0900000000-54dfbc8c63b5569e8251
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-2900000000-bac926656963646c7794
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-3595019820169c3b13fb
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-9000000000-0ca9ef7750387396d637
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kf-9000000000-c917d81992f8fe2cd62d
1H NMR Spectrum1D NMRNot Applicable
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable
[1H,13C] 2D NMR Spectrum2D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-117.0143568
predicted
DarkChem Lite v0.1.0
[M-H]-117.1408568
predicted
DarkChem Lite v0.1.0
[M-H]-117.2364568
predicted
DarkChem Lite v0.1.0
[M-H]-122.974396
predicted
DeepCCS 1.0 (2019)
[M+H]+117.5426568
predicted
DarkChem Lite v0.1.0
[M+H]+117.9032568
predicted
DarkChem Lite v0.1.0
[M+H]+118.0281568
predicted
DarkChem Lite v0.1.0
[M+H]+124.9303
predicted
DeepCCS 1.0 (2019)
[M+Na]+117.1593568
predicted
DarkChem Lite v0.1.0
[M+Na]+117.3664568
predicted
DarkChem Lite v0.1.0
[M+Na]+117.3403568
predicted
DarkChem Lite v0.1.0
[M+Na]+133.16457
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0002055
KEGG Compound
C01542
ChemSpider
13835772
BindingDB
248166
ChEBI
28054
ChEMBL
CHEMBL46931
ZINC
ZINC000000901022
PDBe Ligand
JZ0
Wikipedia
O-Cresol
Predicted Properties
PropertyValueSource
Water Solubility27.5 mg/mLALOGPS
logP1.89ALOGPS
logP2.18Chemaxon
logS-0.59ALOGPS
pKa (Strongest Acidic)10.37Chemaxon
pKa (Strongest Basic)-5.5Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area20.23 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity33.08 m3·mol-1Chemaxon
Polarizability11.83 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon