ContaminantDB: Chlorthal

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

Record Information

Version

1.0

Creation Date

2016-05-25 20:58:36 UTC

Update Date

2016-11-09 01:17:41 UTC

Accession Number

CHEM023326

Identification

Common Name

Chlorthal

Class

Small Molecule

Description

Environmental contaminant arising from the degradation of BHP18-N

Contaminant Sources

FooDB Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
2,3,5,6-Tetrachloro-1,4-benzenedicarboxylic acid	HMDB
2,3,5,6-Tetrachloroterephthalic acid	HMDB
Chlorthal, bsi, iso, wssa	HMDB
Perchloroterephthalic acid	HMDB
Terephthalic acid, tetrachloro- (8ci)	HMDB
Tetrachloro-terephthalic acid	HMDB
Tetrachloroterephthalic acid	HMDB
Tetrachlorobenzene-1,4-dicarboxylate	HMDB

Chemical Formula

C₈H₂Cl₄O₄

Average Molecular Mass

303.911 g/mol

Monoisotopic Mass

301.871 g/mol

CAS Registry Number

2136-79-0

IUPAC Name

tetrachlorobenzene-1,4-dicarboxylic acid

Traditional Name

tetrachlorobenzene-1,4-dicarboxylic acid

SMILES

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

InChI Identifier

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

InChI Key

KZCBXHSWMMIEQU-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as p-phthalic acid and derivatives. P-phthalic acid and derivatives are compounds containing a benzene ring bearing a carboxylic acid group at ring carbon atoms 1 and 4.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

P-phthalic acid and derivatives

Alternative Parents

Substituents

Para_phthalic_acid
Halobenzoic acid
3-halobenzoic acid
2-halobenzoic acid
Halobenzoic acid or derivatives
3-halobenzoic acid or derivatives
2-halobenzoic acid or derivatives
Benzoic acid
1-carboxy-2-haloaromatic compound
Benzoyl
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Dicarboxylic acid or derivatives
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	0.056 g/L	ALOGPS
logP	3.22	ALOGPS
logP	3.7	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	1.05	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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udr-1097000000-5345af07571f7e63fc58	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-05fr-9007100000-2b4637c075aa7bc5f76a	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0009000000-b33ce34ffb348af3ce56	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0009000000-906aba8245350b7c9fb3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-114i-2094000000-c1190df39e993d2763ee	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0zfr-0097000000-491711eea751ebe158d4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0019000000-311d2297b109cbe692ad	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-08fr-0091000000-bcf9828d89a1f24d43aa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0009000000-e87d3f42a1e3b788c142	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0pb9-0096000000-fe74e194c542078c3697	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0bt9-0090000000-92fb92f887d6aaf01da2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0009000000-b04f1de4d1c23e52f007	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0009000000-b04f1de4d1c23e52f007	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ue9-0089000000-1ab37aa892e15ddf766a	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

HMDB0029628

FooDB ID

FDB000798

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

15635

ChEBI ID

Not Available

PubChem Compound ID

16493

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Ekundayo EO: Effect of common pesticides used in the Niger Delta basin of southern Nigeria on soil microbial populations. Environ Monit Assess. 2003 Nov;89(1):35-41.

2. He MY, Zhang ZH, Lu LD, Yang XJ, Wang X: Hydrogen-bond-directed supramolecular arrays in 4,4'-bipyridinium tetrachloroterephthalate dihydrate and bis(1,10-phenanthrolinium) tetrachloroterephthalate tetrachloroterephthalic acid trihydrate. Acta Crystallogr C. 2009 Oct;65(Pt 10):o525-8. doi: 10.1107/S0108270109037500. Epub 2009 Sep 26.

3. Fang YQ, Lu M, Lu CX: Influence of solvent on the structures of two one-dimensional cobalt(II) coordination polymers with tetrachloroterephthalate. Acta Crystallogr C. 2009 Feb;65(Pt 2):m86-90. doi: 10.1107/S0108270109000869. Epub 2009 Jan 14.

4. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

Chlorthal (CHEM023326)

Structure for CHEM023326: Chlorthal