Identification

PhytoHub ID
PHUB001132
Name
4-Ethylbenzoic acid
Systematic Name
4-Ethylbenzoic acid
Synonyms
Not Available
CAS Number
Not Available
Average Mass
150.177
Monoisotopic Mass
150.068079562
Chemical Formula
C9H10O2
IUPAC Name
4-ethylbenzoic acid
InChI Key
ZQVKTHRQIXSMGY-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C9H10O2/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3,(H,10,11)
SMILES
CCC1=CC=C(C=C1)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
7.32e-01 g/l
LogS (ALOGPS)
-2.31
LogP (ALOGPS)
2.77
Hydrogen Acceptors
2
Hydrogen Donors
1
Rotatable Bond Count
2
Polar Surface Area
37.3
Refractivity
42.9564
Polarizability
16.132197001728564
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
Not Available
pKa (strongest acidic)
4.249424669368699
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
Benzoic and hippuric acids

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
QuercetinPolyphenolsFlavonoidsFlavonolsShow Food Phytochemical

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Benzene and substituted derivatives
Super-class
Benzenoids
Sub-class
Benzoic acids and derivatives
Direct Parent Name
Benzoic acids
Alternative Parent Names
["Benzoyl derivatives", "Carboxylic acids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Organooxygen compounds"]
External Descriptor Annotations
Not Available
Substituent Names
["Aromatic homomonocyclic compound", "Benzoic acid", "Benzoyl", "Carboxylic acid", "Carboxylic acid derivative", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound"]

Spectra from Online Resources

No spectra information available

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
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
QuercetinTomatoVegetables, Fruit vegetables PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Quercetin 4-Ethylbenzoic acidhumanplasma, urineNot AvailableNot AvailableNot AvailableNot AvailableC9H10O2150.068079562 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
Back