ChemFOnt: Showing chemical card for Bis(4-chlorophenyl)acetic acid (CFc000228787)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:54:58 UTC

Chemfont ID

CFc000228787

Molecule Identification

Common Name

Bis(4-chlorophenyl)acetic acid

Definition

bis(4-chlorophenyl)acetic acid, also known as DDA or dichlorodiphenylacetate, belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. bis(4-chlorophenyl)acetic acid is a weakly acidic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,2-Bis(4-chlorophenyl)acetic acid	ChEBI
2,2-Bis(p-chlorophenyl)acetic acid	ChEBI
Bis(p-chlorophenyl)acetic acid	ChEBI
Bis(p-chlorphenyl)essigsaeure	ChEBI
DDA	ChEBI
Di(p-chlorophenyl)acetic acid	ChEBI
Dichlorodiphenylacetic acid	ChEBI
p,P'-dda	ChEBI
p,P'-dichlorodiphenylacetic acid	ChEBI
2,2-Bis(4-chlorophenyl)acetate	Generator
2,2-Bis(p-chlorophenyl)acetate	Generator
Bis(p-chlorophenyl)acetate	Generator
Di(p-chlorophenyl)acetate	Generator
Dichlorodiphenylacetate	Generator
p,P'-dichlorodiphenylacetate	Generator
Bis(4-chlorophenyl)acetate	Generator
Bis(p-chlorophenyl)acetic acid, potassium salt	MeSH
Bis(p-chlorophenyl)acetic acid, sodium salt	MeSH
Bis(p-chlorophenyl)acetic acid, 14C-labeled	MeSH

Chemical Formula

C₁₄H₁₀Cl₂O₂

Average Molecular Weight

281.13

Monoisotopic Molecular Weight

280.005785

IUPAC Name

2,2-bis(4-chlorophenyl)acetic acid

Traditional Name

bis(4-chlorophenyl)acetic acid

CAS Registry Number

83-05-6

SMILES

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

InChI Identifier

InChI=1S/C14H10Cl2O2/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8,13H,(H,17,18)

InChI Key

YIOCIFXUGBYCJR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organochloride
Organic oxide
Organohalogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

monocarboxylic acid (CHEBI:28139 )
monochlorobenzenes (CHEBI:28139 )

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	0.0044 g/L	ALOGPS
logP	4.34	ALOGPS
logP	4.5	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	3.76	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	71.64 m³·mol⁻¹	ChemAxon
Polarizability	27.2 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C06640

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6730

PDB ID

Not Available

ChEBI ID

28139

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Bis(4-chlorophenyl)acetic acid (CFc000228787)

MOL for CFc000228787 (Bis(4-chlorophenyl)acetic acid)

3D MOL for CFc000228787 (Bis(4-chlorophenyl)acetic acid)

3D SDF for CFc000228787 (Bis(4-chlorophenyl)acetic acid)

3D-SDF for CFc000228787 (Bis(4-chlorophenyl)acetic acid)

PDB for CFc000228787 (Bis(4-chlorophenyl)acetic acid)

3D PDB for CFc000228787 (Bis(4-chlorophenyl)acetic acid)

SMILES for CFc000228787 (Bis(4-chlorophenyl)acetic acid)

INCHI for CFc000228787 (Bis(4-chlorophenyl)acetic acid)

Structure for CFc000228787 (Bis(4-chlorophenyl)acetic acid)

3D Structure for CFc000228787 (Bis(4-chlorophenyl)acetic acid)