ChemFOnt: Showing chemical card for 4'-Hydroxy-2-biphenylcarboxylic acid (CFc000013695)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:02:09 UTC

Chemfont ID

CFc000013695

Molecule Identification

Common Name

4'-Hydroxy-2-biphenylcarboxylic acid

Definition

4'-Hydroxy-2-biphenylcarboxylic acid is found in green vegetables. 4'-Hydroxy-2-biphenylcarboxylic acid is a constituent of Trifolium repens (white clover)

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4'-Hydroxy-2-biphenylcarboxylate	Generator
4'-Hydroxy-[1,1'-biphenyl]-2-carboxylate	HMDB

Chemical Formula

C₁₃H₁₀O₃

Average Molecular Weight

214.2167

Monoisotopic Molecular Weight

214.062994186

IUPAC Name

2-(4-hydroxyphenyl)benzoic acid

Traditional Name

2-(4-hydroxyphenyl)benzoic acid

CAS Registry Number

67526-82-3

SMILES

OC(=O)C1=CC=CC=C1C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C13H10O3/c14-10-7-5-9(6-8-10)11-3-1-2-4-12(11)13(15)16/h1-8,14H,(H,15,16)

InChI Key

WJRHSYCQNCDYMN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenyls and derivatives

Direct Parent

Biphenyls and derivatives

Alternative Parents

Substituents

Biphenyl
Benzoic acid
Benzoic acid or derivatives
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0032583)
Cell membrane (HMDB: HMDB0032583)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032583)

Source

Endogenous

Endogenous (HMDB: HMDB0032583)

Plant

Plant (HMDB: HMDB0032583)

Exogenous

Food

Food (HMDB: HMDB0032583)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Exogenous (HMDB: HMDB0032583)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.16 g/L	ALOGPS
logP	3.37	ALOGPS
logP	2.97	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	3.69	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	60.43 m³·mol⁻¹	ChemAxon
Polarizability	21.83 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0032583

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB010520

KNApSAcK ID

Not Available

Chemspider ID

2040056

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2759303

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4'-Hydroxy-2-biphenylcarboxylic acid (CFc000013695)

MOL for CFc000013695 (4'-Hydroxy-2-biphenylcarboxylic acid)

3D MOL for CFc000013695 (4'-Hydroxy-2-biphenylcarboxylic acid)

3D SDF for CFc000013695 (4'-Hydroxy-2-biphenylcarboxylic acid)

3D-SDF for CFc000013695 (4'-Hydroxy-2-biphenylcarboxylic acid)

PDB for CFc000013695 (4'-Hydroxy-2-biphenylcarboxylic acid)

3D PDB for CFc000013695 (4'-Hydroxy-2-biphenylcarboxylic acid)

SMILES for CFc000013695 (4'-Hydroxy-2-biphenylcarboxylic acid)

INCHI for CFc000013695 (4'-Hydroxy-2-biphenylcarboxylic acid)

Structure for CFc000013695 (4'-Hydroxy-2-biphenylcarboxylic acid)

3D Structure for CFc000013695 (4'-Hydroxy-2-biphenylcarboxylic acid)