Identification

PhytoHub ID
PHUB000583
Name
Catechol
Systematic Name
1,2-dihydroxybenzene
Synonyms
  • 1,2-Dihydroxybenzene
  • benzene-1,2-diol
  • brenzcatechin
  • Hydroxyphenol
  • Pyrocatechol
CAS Number
120-80-9
Average Mass
110.1106
Monoisotopic Mass
110.036779436
Chemical Formula
C6H6O2
IUPAC Name
benzene-1,2-diol
InChI Key
YCIMNLLNPGFGHC-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H
SMILES
OC1=CC=CC=C1O
Structure

Calculated Properties

Solubility (ALOGPS)
7.50e+01 g/l
LogS (ALOGPS)
-0.17
LogP (ALOGPS)
0.74
Hydrogen Acceptors
2
Hydrogen Donors
2
Rotatable Bond Count
0
Polar Surface Area
40.46
Refractivity
30.019799999999996
Polarizability
10.692331813285529
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-6.287220763519361
pKa (strongest acidic)
9.342309260967141
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy

Family
(Poly)phenol metabolites
Class
Phenolic acid metabolites
Sub-class
Benzoic and hippuric acids

Spectra

Record IDSourceDescriptionView
JP000026MassBankEI-B Spectrum - -, [M]+*View Spectra
JP003646MassBankEI-B Spectrum - -, [M]+*View Spectra
JP005703MassBankEI-B Spectrum - -, [M]+*View Spectra
JP011769MassBankEI-B Spectrum - -, [M]+*View Spectra
OUF00134MassBankGC-EI-TOF Spectrum - -, unspecifiedView Spectra
PR100635MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR100636MassBankLC-ESI-QTOF Spectrum - 30 V, unspecifiedView Spectra
PS039401ReSpectN/A Spectrum - 10, [M+H]+View Spectra
PS039402ReSpectN/A Spectrum - 20, [M+H]+View Spectra

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Caffeic acid CatecholhumanNot AvailableC6H6O2110.036779436 Publications
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