ChemFOnt: Showing chemical card for 2',4'-Dihydroxy-2-biphenylcarboxylic acid (CFc000020104)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:11:21 UTC

Chemfont ID

CFc000020104

Molecule Identification

Common Name

2',4'-Dihydroxy-2-biphenylcarboxylic acid

Definition

2',4'-Dihydroxy-2-biphenylcarboxylic acid is found in herbs and spices. 2',4'-Dihydroxy-2-biphenylcarboxylic acid is a constituent of Trifolium repens (white clover) (isolated as the permethyl derivative).

Structure

MOL SDF PDB SMILES InChI

Synonyms

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

Chemical Formula

C₁₃H₁₀O₄

Average Molecular Weight

230.2161

Monoisotopic Molecular Weight

230.057908808

IUPAC Name

2-(2,4-dihydroxyphenyl)benzoic acid

Traditional Name

2-(2,4-dihydroxyphenyl)benzoic acid

CAS Registry Number

None

SMILES

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

InChI Identifier

InChI=1S/C13H10O4/c14-8-5-6-10(12(15)7-8)9-3-1-2-4-11(9)13(16)17/h1-7,14-15H,(H,16,17)

InChI Key

HEWUQKSXWXCJKK-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 or derivatives
Benzoic acid
Benzoyl
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
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: HMDB0039209)
Cell membrane (HMDB: HMDB0039209)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039209)

Source

Exogenous

Exogenous (HMDB: HMDB0039209)

Food

Food (HMDB: HMDB0039209)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Pulse

Pulses (FooDB: FOOD00867)

Endogenous

Plant

Plant (HMDB: HMDB0039209)
Fabaceae (HMDB: HMDB0039209)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039209)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.21 g/L	ALOGPS
logP	2.8	ALOGPS
logP	2.67	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	3.61	ChemAxon
pKa (Strongest Basic)	-5.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	62.41 m³·mol⁻¹	ChemAxon
Polarizability	22.63 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

HMDB0039209

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018740

KNApSAcK ID

Not Available

Chemspider ID

30777335

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

129685765

PDB ID

Not Available

ChEBI ID

174179

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2',4'-Dihydroxy-2-biphenylcarboxylic acid (CFc000020104)

MOL for CFc000020104 (2',4'-Dihydroxy-2-biphenylcarboxylic acid)

3D MOL for CFc000020104 (2',4'-Dihydroxy-2-biphenylcarboxylic acid)

3D SDF for CFc000020104 (2',4'-Dihydroxy-2-biphenylcarboxylic acid)

3D-SDF for CFc000020104 (2',4'-Dihydroxy-2-biphenylcarboxylic acid)

PDB for CFc000020104 (2',4'-Dihydroxy-2-biphenylcarboxylic acid)

3D PDB for CFc000020104 (2',4'-Dihydroxy-2-biphenylcarboxylic acid)

SMILES for CFc000020104 (2',4'-Dihydroxy-2-biphenylcarboxylic acid)

INCHI for CFc000020104 (2',4'-Dihydroxy-2-biphenylcarboxylic acid)

Structure for CFc000020104 (2',4'-Dihydroxy-2-biphenylcarboxylic acid)

3D Structure for CFc000020104 (2',4'-Dihydroxy-2-biphenylcarboxylic acid)