Identification

PhytoHub ID
PHUB000606
Name
Eugenol
Systematic Name
Not Available
Synonyms
  • 2-Methoxy-4-prop-2-enylbenzene
  • 4-Allylguaiacol
  • Eugenic acid
CAS Number
Not Available
Average Mass
164.204
Monoisotopic Mass
164.083729626
Chemical Formula
C10H12O2
IUPAC Name
2-methoxy-4-(prop-2-en-1-yl)phenol
InChI Key
RRAFCDWBNXTKKO-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3
SMILES
COC1=CC(CC=C)=CC=C1O
Structure

Calculated Properties

Solubility (ALOGPS)
1.44e+00 g/l
LogS (ALOGPS)
-2.06
LogP (ALOGPS)
2.66
Hydrogen Acceptors
2
Hydrogen Donors
1
Rotatable Bond Count
3
Polar Surface Area
29.46
Refractivity
48.7894
Polarizability
17.898461035466806
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.892303223457161
pKa (strongest acidic)
9.941818320747016
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Miscellaneous polyphenols
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Phenols
Super-class
Benzenoids
Sub-class
Methoxyphenols
Direct Parent Name
Methoxyphenols
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "Alkyl aryl ethers", "Anisoles", "Hydrocarbon derivatives", "Methoxybenzenes", "Phenoxy compounds"]
External Descriptor Annotations
["Monolignols", "a monoterpenol", "a phenol", "monomethoxybenzene", "phenols", "phenylpropanoid"]
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Ether", "Hydrocarbon derivative", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "Organic oxygen compound", "Organooxygen compound", "Phenol ether", "Phenoxy compound"]

Spectra from Phytohub

Food Sources

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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