metabolite

Showing entry for 4-Ethylphenol

Identification

PhytoHub ID
PHUB000540
Name
4-Ethylphenol
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
122.167
Monoisotopic Mass
122.073164942
Chemical Formula
C8H10O
IUPAC Name
4-ethylphenol
InChI Key
HXDOZKJGKXYMEW-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3
SMILES
CCC1=CC=C(O)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
6.15e+00 g/l
LogS (ALOGPS)
-1.30
LogP (ALOGPS)
2.54
Hydrogen Acceptors
1
Hydrogen Donors
1
Rotatable Bond Count
1
Polar Surface Area
20.23
Refractivity
37.6811
Polarizability
13.859074566809536
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-5.43952216186662
pKa (strongest acidic)
10.319334469148892
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Metabolite

Family
(Poly)phenol metabolites
Class
Phenolic acid metabolites
Sub-class
Miscellaneous phenolic acid metabolites

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
QuercetinPolyphenolsFlavonoidsFlavonolsShow Food Phytochemical
GenisteinPolyphenolsFlavonoidsIsoflavonesShow Food Phytochemical

Classyfire Taxonomy

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

Spectra from Phytohub

Spectrum TypeInstrument TypeTechnologyIon ModeCollision EnergyView
GC-MSEI-Binstrument=HITACHI RMU-6LpositiveNot AvailableView Spectrum
GC-MSEI-Binstrument=HITACHI M-80BpositiveNot AvailableView Spectrum
GC-MSEI-Binstrument=HITACHI M-80positiveNot AvailableView Spectrum
GC-MSEI-Binstrument=HITACHI RMU-6LpositiveNot AvailableView Spectrum
GC-MSEI-Binstrument=HITACHI M-80BpositiveNot AvailableView Spectrum
GC-MSEI-Binstrument=HITACHI M-80positiveNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, energy0PositiveNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: CCC1=CC=C(O[Si](C)(C)C)C=C1)PositiveNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, energy0EiNot AvailableView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDPositive10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDPositive20VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDPositive40VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDNegative10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDNegative20VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDNegative40VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Positive10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Positive20VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Positive40VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Negative10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Negative20VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Negative40VView Spectrum

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
QuercetinAcerolaFruit, Tropical fruits PublicationsShow
QuercetinAmerican cranberryFruit, Berries PublicationsShow
QuercetinAngelicaHerbs and Spices PublicationsShow
QuercetinAppleFruit, Pomes PublicationsShow
QuercetinApple juiceBeverages, Non-alcoholic PublicationsShow
QuercetinBlack teaTeas and herbal teas PublicationsShow
QuercetinBlackberryFruit, Berries PublicationsShow
QuercetinBroccoliVegetables, Cabbages PublicationsShow
QuercetinCherry tomatoVegetables, Fruit vegetables PublicationsShow
GenisteinChickpeaPulses and beansShow
QuercetinEuropean cranberryFruit, Berries PublicationsShow
QuercetinGreen teaTeas and herbal teas PublicationsShow
QuercetinLettuceVegetables, Leaf vegetables PublicationsShow
QuercetinOnionVegetables, Onion-family PublicationsShow
QuercetinOrange juiceBeverages, Non-alcoholic PublicationsShow
QuercetinParsnipVegetables, Root vegetables PublicationsShow
GenisteinRed cloverPulses and beans PublicationsShow
QuercetinTomatoVegetables, Fruit vegetables PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Quercetin 4-Ethylphenolhumanplasma, urinegut microbiota metaboliteNot AvailableNot AvailableNot AvailableC8H10O122.073164942 Publications
Genistein 4-Ethylphenolhumanurinegut microbiota metaboliteNot AvailableNot AvailableNot AvailableC8H10O122.073164942 Detailed Intervention Studies Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
Back