precursor metabolite

Showing entry for 4-Ethylcatechol

Identification

PhytoHub ID
PHUB000538
Name
4-Ethylcatechol
Systematic Name
Not Available
Synonyms
  • 4-Ethyl-1,2-benzenediol
  • 4-Ethyl-1,2-dihydroxybenzene
  • 4-Ethylpyrocatechin
  • 4-Ethylpyrocatechol
CAS Number
Not Available
Average Mass
138.166
Monoisotopic Mass
138.068079562
Chemical Formula
C8H10O2
IUPAC Name
4-ethylbenzene-1,2-diol
InChI Key
HFLGBNBLMBSXEM-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C8H10O2/c1-2-6-3-4-7(9)8(10)5-6/h3-5,9-10H,2H2,1H3
SMILES
CCC1=CC(O)=C(O)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.15e+01 g/l
LogS (ALOGPS)
-1.08
LogP (ALOGPS)
1.74
Hydrogen Acceptors
2
Hydrogen Donors
2
Rotatable Bond Count
1
Polar Surface Area
40.46
Refractivity
39.662
Polarizability
14.742404079856897
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-6.247834647828773
pKa (strongest acidic)
9.523667549735649
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", "Benzene and substituted derivatives", "Hydrocarbon derivatives", "Organooxygen compounds"]
External Descriptor Annotations
Not Available
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Catechol", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Organic oxygen compound", "Organooxygen compound"]

Spectra from Online Resources

No spectra information available

Food Sources

NameGroup
CoffeeCoffee and coffee products PublicationsShow

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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