(1,1'-Biphenyl)-4,4'-diol, 2,3,5,6-tetrachloro- (CED0109476)

Record Information

Version

1.0

Creation Date

2026-03-27 01:08:47 UTC

Update Date

2026-03-27 01:08:47 UTC

Accession Number

CHEM056901

Identification

Common Name

(1,1'-Biphenyl)-4,4'-diol, 2,3,5,6-tetrachloro-

Class

Small Molecule

Description

(1,1'-Biphenyl)-4,4'-diol, 2,3,5,6-tetrachloro- belongs to the biphenols, a subclass of benzene and substituted derivatives within the organic compounds. It is classified as a benzenoid with the chemical formula C12H6Cl4O2 and an average molecular weight of 323.98 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D SDF PDB SMILES InChI View 3D Structure

Synonyms

Not Available

Chemical Formula

C₁₂H₆Cl₄O₂

Average Molecular Mass

323.980 g/mol

Monoisotopic Mass

321.912 g/mol

CAS Registry Number

100702-98-5

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

OC1=CC=C(C=C1)C1=C(Cl)C(Cl)=C(O)C(Cl)=C1Cl

InChI Identifier

InChI=1S/C12H6Cl4O2/c13-8-7(5-1-3-6(17)4-2-5)9(14)11(16)12(18)10(8)15/h1-4,17-18H

InChI Key

ZTJLKJPIKUPJIB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biphenols. These are organic compounds containing two phenol groups linked together by a C-C bond.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenols

Direct Parent

Biphenols

Alternative Parents

Substituents

Biphenol
Polychlorinated biphenyl
Chlorinated biphenyl
Biphenyl
3-halophenol
2-halophenol
3-chlorophenol
2-chlorophenol
1-hydroxy-2-unsubstituted benzenoid
Halobenzene
Chlorobenzene
Phenol
Aryl halide
Aryl chloride
Hydrocarbon derivative
Organic oxygen compound
Organohalogen compound
Organochloride
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

tetrachlorobenzene (CHEBI:34223 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Not Available

Spectra

Not Available

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
599.0	Log mg/kg	[340:1100]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Carbonic anhydrase 3	P07451	Humans	Predicted (SEA)	23.8997
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	249.74
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	170.723
Click to view 3D structure	Estrogen receptor beta	Q92731	Humans	Predicted (SEA)	77.2264
Click to view 3D structure	Estrogen receptor	P03372	Humans	Predicted (SEA)	93.2634
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	195.402
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	133.278
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	366.203
Click to view 3D structure	Sarcoplasmic/endoplasmic reticulum calcium ATPase 2	P11507	Rattus norvegicus	Predicted (SEA)	2.41333
Click to view 3D structure	Tyrosinase	O42713	Agaricus bisporus	Predicted (SEA)	23.1991
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	536.693
Click to view 3D structure	17-beta-hydroxysteroid dehydrogenase type 2	P37059	Humans	Predicted (SEA)	46.3981
Click to view 3D structure	17-beta-hydroxysteroid dehydrogenase type 1	P14061	Humans	Predicted (SEA)	37.0562
Click to view 3D structure	Endolysin	P00720	Enterobacteria phage T4	Predicted (SEA)	18.1389
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	2729.47
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	1701.47
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	3248.57
Click to view 3D structure	Carbonic anhydrase	Q2PCB5	Dicentrarchus labrax	Predicted (SEA)	6.85073
Click to view 3D structure	Cytochrome P450 1B1	Q16678	Humans	Predicted (SEA)	156.243
Click to view 3D structure	Polyunsaturated fatty acid 5-lipoxygenase	P09917	Humans	Predicted (SEA)	316.924
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	2037.94
Click to view 3D structure	Protein deacetylase HDAC6	Q9UBN7	Humans	Predicted (SEA)	1601.36
Click to view 3D structure	Polyunsaturated fatty acid lipoxygenase ALOX15	P12530	Oryctolagus cuniculus	Predicted (SEA)	38.6132
Click to view 3D structure	Receptor-type tyrosine-protein kinase FLT3	P36888	Humans	Predicted (SEA)	2860.96
Click to view 3D structure	Tyrosinase	P14679	Humans	Predicted (SEA)	36.8227