ContaminantDB: 3,4,5,6-Tetrachlorophthalic acid

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

Record Information

Version

1.0

Creation Date

2016-06-03 11:06:53 UTC

Update Date

2016-11-09 01:22:57 UTC

Accession Number

CHEM043633

Identification

Common Name

3,4,5,6-Tetrachlorophthalic acid

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Tetrachlorobenzene-1,2-dicarboxylate	Generator
TETRACHLOROPHTHALate	Generator

Chemical Formula

C₈H₂Cl₄O₄

Average Molecular Mass

303.900 g/mol

Monoisotopic Mass

301.871 g/mol

CAS Registry Number

110471-67-5

IUPAC Name

tetrachlorobenzene-1,2-dicarboxylic acid

Traditional Name

tetrachlorophthalic acid

SMILES

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

InChI Identifier

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

InChI Key

WZHHYIOUKQNLQM-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as halobenzoic acids. These are benzoic acids carrying a halogen atom on the benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Halobenzoic acids

Alternative Parents

Substituents

Halobenzoic acid
4-halobenzoic acid
3-halobenzoic acid
2-halobenzoic acid
4-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	0.054 g/L	ALOGPS
logP	3.15	ALOGPS
logP	3.7	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	1.66	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	23.66 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	splash10-0ue9-0089000000-6c5ed8cb524868a49f47	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0093000000-fc78bd7570c08c32c22a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000x-0090000000-6de75d296ba3e4b4a601	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0029000000-ba6b881bd122c005a6a4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0059000000-657d8182fa234c724b4d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0zfr-0096000000-acf213c5ae84de6c6342	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

12442

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

3,4,5,6-Tetrachlorophthalic acid (CHEM043633)

Structure for CHEM043633: 3,4,5,6-Tetrachlorophthalic acid