ContaminantDB: 2,3,5,6-Tetrachloro-p-terphenyl

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:42:52 UTC

Update Date

2016-11-09 01:13:46 UTC

Accession Number

CHEM008289

Identification

Common Name

2,3,5,6-Tetrachloro-p-terphenyl

Class

Small Molecule

Description

Contaminant Sources

My Exposome Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(p-Carboxyphenyl)chloromercury	ChEBI
4-Carboxyphenylmercuric chloride	ChEBI
4-Chloromercuribenzoic acid	ChEBI
4-Chloromercuriobenzoic acid	ChEBI
p-(Chloromercuri)benzoic acid	ChEBI
p-Chloromercuribenzoate	ChEBI
PCMB	ChEBI
4-Chloromercuribenzoate	Generator
4-Chloromercuriobenzoate	Generator
p-(Chloromercuri)benzoate	Generator
Para chloromercuribenzoate	MeSH
Acid, p-chloromercuribenzoic	MeSH
p Chloromercuribenzoic acid	MeSH
Acid, 4-chloromercuribenzoic	MeSH
4 Chloromercuribenzoic acid	MeSH
Para-chloromercuribenzoate	MeSH
p-Chloromercuribenzoic acid	KEGG

Chemical Formula

C₇H₅ClHgO₂

Average Molecular Mass

357.160 g/mol

Monoisotopic Mass

357.968 g/mol

CAS Registry Number

61576-99-6

IUPAC Name

mercury(1+) ion 6-carboxylatocyclohexa-2,3,5-trien-1-yl hydrochloride

Traditional Name

mercury(1+) ion 6-carboxylatocyclohexa-2,3,5-trien-1-yl hydrochloride

SMILES

Cl.[Hg+].[O-]C(=O)C1=CC=C=C[CH]1

InChI Identifier

InChI=1S/C7H5O2.ClH.Hg/c8-7(9)6-4-2-1-3-5-6;;/h2-5H,(H,8,9);1H;/q;;+1/p-1

InChI Key

YFZOUMNUDGGHIW-UHFFFAOYSA-M

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 4-mercuribenzoic acids. These are benzoic acids containing a mercury atom attached to the 4-position of the benzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

4-Mercuribenzoic acids

Alternative Parents

Substituents

4-mercuribenzoic acid
Benzoyl
Metal aryl
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic transition metal salt
Organic metal salt
Organooxygen compound
Organometallic compound
Organomercurial-compound
Organic transition metal moeity
Organic salt
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

chlorine molecular entity (CHEBI:28420 )
mercuribenzoic acid (CHEBI:28420 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

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

Property	Value	Source
Water Solubility	93.4 g/L	ALOGPS
logP	0.46	ALOGPS
logP	0.94	ChemAxon
logS	-0.54	ALOGPS
pKa (Strongest Acidic)	4.21	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	40.13 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	45.15 m³·mol⁻¹	ChemAxon
Polarizability	11.04 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
1D NMR	1H NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

4-Chloromercuribenzoic acid

Chemspider ID

Not Available

ChEBI ID

28420

PubChem Compound ID

1730

Kegg Compound ID

C03444

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

2,3,5,6-Tetrachloro-p-terphenyl (CHEM008289)

Structure for CHEM008289: 2,3,5,6-Tetrachloro-p-terphenyl