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
eugenol
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 Precursor

Family
Polyphenols
Class
Phenolic acids
Sub-class
Miscellaneous phenolic acids

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

Record IDSourceDescriptionView
FIO00502MassBankLC-ESI-QTOF Spectrum - 10 eV, unspecifiedView Spectra
FIO00503MassBankLC-ESI-QTOF Spectrum - 20 eV, unspecifiedView Spectra
FIO00504MassBankLC-ESI-QTOF Spectrum - 30 eV, unspecifiedView Spectra
FIO00505MassBankLC-ESI-QTOF Spectrum - 40 eV, unspecifiedView Spectra
FIO00506MassBankLC-ESI-QTOF Spectrum - 50 eV, unspecifiedView Spectra
JP000746MassBankEI-B Spectrum - -, [M]+*View Spectra
JP001244MassBankEI-B Spectrum - -, [M]+*View Spectra
JP001245MassBankEI-B Spectrum - -, [M]+*View Spectra
JP007575MassBankEI-B Spectrum - -, [M]+*View Spectra
JP008438MassBankEI-B Spectrum - -, [M]+*View Spectra
JP009332MassBankEI-B Spectrum - -, [M]+*View Spectra
JP009442MassBankEI-B Spectrum - -, [M]+*View Spectra
JP009740MassBankEI-B Spectrum - -, [M]+*View Spectra

Food Sources

NameGroup
BananaFruit, Tropical fruits PublicationsShow
Cassia cinnamonHerbs and SpicesShow
ClovesHerbs and Spices PublicationsShow
CorianderHerbs and SpicesShow
NutmegHerbs and SpicesShow
Sweet marjoramHerbs and Spices PublicationsShow

Food Sources of its Precursor(s)

No food source information available of its precursor(s)

Metabolism

No metabolism information available

Inter-Individual Variations Metabolism

No inter-individual variations available

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