ContaminantDB: 2,4,5,6-Tetrachloroisophthalic acid

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

Record Information

Version

1.0

Creation Date

2016-06-03 11:06:49 UTC

Update Date

2016-11-09 01:22:57 UTC

Accession Number

CHEM043632

Identification

Common Name

2,4,5,6-Tetrachloroisophthalic acid

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
2,4,5,6-Tetrachlorobenzene-1,3-dicarboxylate	Generator

Chemical Formula

C₈H₂Cl₄O₄

Average Molecular Mass

303.900 g/mol

Monoisotopic Mass

301.871 g/mol

CAS Registry Number

7401-89-0

IUPAC Name

tetrachlorobenzene-1,3-dicarboxylic acid

Traditional Name

tetrachlorobenzene-1,3-dicarboxylic acid

SMILES

OC(=O)C1=C(Cl)C(C(O)=O)=C(Cl)C(Cl)=C1Cl

InChI Identifier

InChI=1S/C8H2Cl4O4/c9-3-1(7(13)14)4(10)6(12)5(11)2(3)8(15)16/h(H,13,14)(H,15,16)

InChI Key

UVGODUOYFYEIGZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as m-phthalic acid and derivatives. These are aromatic compounds containing a benzene ring bearing a carboxylic acid group at ring carbon atoms 1 and 2.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

M-phthalic acid and derivatives

Alternative Parents

Substituents

Meta_phthalic_acid
2-halobenzoic acid or derivatives
3-halobenzoic acid or derivatives
4-halobenzoic acid or derivatives
Halobenzoic acid or derivatives
2-halobenzoic acid
3-halobenzoic acid
4-halobenzoic acid
Halobenzoic acid
Benzoic acid
Benzoyl
1-carboxy-2-haloaromatic compound
Chlorobenzene
Halobenzene
Dicarboxylic acid or derivatives
Aryl chloride
Aryl halide
Vinylogous halide
Carboxylic acid derivative
Carboxylic acid
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organochloride
Organohalogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

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	0.055 g/L	ALOGPS
logP	3.2	ALOGPS
logP	3.7	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	1.5	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	2	ChemAxon
Refractivity	59.79 m³·mol⁻¹	ChemAxon
Polarizability	23.61 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ue9-0089000000-acebd9b604cf1b20d657	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0093000000-8fb98d7737ca7cba9807	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-0090000000-91f3d0710b5a167c5f27	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0zfr-0097000000-84a83216742e42b70442	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0019000000-2785cf8ca8a59ed9adf9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-08fr-0091000000-350bd4f7cac987c816ee	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

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

235870

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

2,4,5,6-Tetrachloroisophthalic acid (CHEM043632)

Structure for CHEM043632: 2,4,5,6-Tetrachloroisophthalic acid