ChemFOnt: Showing chemical card for [1,1'-Biphenyl]-4,4'-dicarboxylic acid (CFc000226930)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:51:35 UTC

Chemfont ID

CFc000226930

Molecule Identification

Common Name

[1,1'-Biphenyl]-4,4'-dicarboxylic acid

Definition

[1,1'-biphenyl]-4,4'-dicarboxylic acid 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. Based on a literature review very few articles have been published on [1,1'-biphenyl]-4,4'-dicarboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[1,1'-Biphenyl]-4,4'-dicarboxylate	Generator
4,4'-Biphenyldicarboxylic acid	MeSH
4,4'-Diphenyl dicarboxylic acid	MeSH
IRMOF-10	MeSH

Chemical Formula

C₁₄H₁₀O₄

Average Molecular Weight

242.23

Monoisotopic Molecular Weight

242.057908802

IUPAC Name

[1,1'-biphenyl]-4,4'-dicarboxylic acid

Traditional Name

[1,1'-biphenyl]-4,4'-dicarboxylic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C14H10O4/c15-13(16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(17)18/h1-8H,(H,15,16)(H,17,18)

InChI Key

NEQFBGHQPUXOFH-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
Dicarboxylic 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

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.09 g/L	ALOGPS
logP	2.68	ALOGPS
logP	2.94	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	3.76	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	65.71 m³·mol⁻¹	ChemAxon
Polarizability	24.74 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

HMDB0247394

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

12539

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for [1,1'-Biphenyl]-4,4'-dicarboxylic acid (CFc000226930)

MOL for CFc000226930 ([1,1'-Biphenyl]-4,4'-dicarboxylic acid)

3D MOL for CFc000226930 ([1,1'-Biphenyl]-4,4'-dicarboxylic acid)

3D SDF for CFc000226930 ([1,1'-Biphenyl]-4,4'-dicarboxylic acid)

3D-SDF for CFc000226930 ([1,1'-Biphenyl]-4,4'-dicarboxylic acid)

PDB for CFc000226930 ([1,1'-Biphenyl]-4,4'-dicarboxylic acid)

3D PDB for CFc000226930 ([1,1'-Biphenyl]-4,4'-dicarboxylic acid)

SMILES for CFc000226930 ([1,1'-Biphenyl]-4,4'-dicarboxylic acid)

INCHI for CFc000226930 ([1,1'-Biphenyl]-4,4'-dicarboxylic acid)

Structure for CFc000226930 ([1,1'-Biphenyl]-4,4'-dicarboxylic acid)

3D Structure for CFc000226930 ([1,1'-Biphenyl]-4,4'-dicarboxylic acid)