precursor metabolite

Showing entry for 4-Methylcatechol

Identification

PhytoHub ID
PHUB000544
Name
4-Methylcatechol
Systematic Name
4-methyl-1,2-dihydroxybenzene
Synonyms
  • 3,4-dihydroxytoluene
  • 4-Methyl-1,2-benzenediol
  • 4-Methyl-1,2-dihydroxybenzene
  • 4-Methylpyrocatechin
  • 4-Methylpyrocatechol
  • Homocatechol
CAS Number
452-86-8
Average Mass
124.139
Monoisotopic Mass
124.052429498
Chemical Formula
C7H8O2
IUPAC Name
4-methylbenzene-1,2-diol
InChI Key
ZBCATMYQYDCTIZ-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3
SMILES
CC1=CC(O)=C(O)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
3.79e+01 g/l
LogS (ALOGPS)
-0.52
LogP (ALOGPS)
1.02
Hydrogen Acceptors
2
Hydrogen Donors
2
Rotatable Bond Count
0
Polar Surface Area
40.46
Refractivity
35.061
Polarizability
12.819119872718897
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-6.244242730605077
pKa (strongest acidic)
9.552176595160123
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Miscellaneous polyphenols
Sub-class
Not Available

Taxonomy as Metabolite

Metabolite Family
(Poly)phenol metabolites
Metabolite Class
Polyphenol metabolites
Metabolite Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Phenols
Super-class
Benzenoids
Sub-class
Benzenediols
Direct Parent Name
Catechols
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Hydrocarbon derivatives", "Meta cresols", "Organooxygen compounds", "Para cresols", "Toluenes"]
External Descriptor Annotations
["a catechol", "methylcatechol"]
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Catechol", "Hydrocarbon derivative", "M-cresol", "Monocyclic benzene moiety", "Organic oxygen compound", "Organooxygen compound", "P-cresol", "Toluene"]

Spectra from Phytohub

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

No food source information available of its precursor(s)

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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