metabolite

Showing entry for Resorcinol

Identification

PhytoHub ID
PHUB001579
Name
Resorcinol
Systematic Name
1,3-dihydroxybenzene
Synonyms
  • 1,3-benzenediol
  • 1,3-dihydroxybenzene
  • benzene-1,3-diol
CAS Number
108-46-3
Average Mass
110.112
Monoisotopic Mass
110.036779433
Chemical Formula
C6H6O2
IUPAC Name
benzene-1,3-diol
InChI Key
GHMLBKRAJCXXBS-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H
SMILES
OC1=CC(O)=CC=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
8.23e+01 g/l
LogS (ALOGPS)
-0.13
LogP (ALOGPS)
0.70
Hydrogen Acceptors
2
Hydrogen Donors
2
Rotatable Bond Count
0
Polar Surface Area
40.46
Refractivity
30.019799999999996
Polarizability
10.747856707011117
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-5.663505847935282
pKa (strongest acidic)
9.26428499493661
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

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

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Phenols
Super-class
Benzenoids
Sub-class
Benzenediols
Direct Parent Name
Resorcinols
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Benzene and substituted derivatives", "Hydrocarbon derivatives", "Organooxygen compounds"]
External Descriptor Annotations
["a benzenediol", "benzenediol", "resorcinols"]
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Organic oxygen compound", "Organooxygen compound", "Resorcinol"]

Spectra from Online Resources

No spectra information available

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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