ContaminantDB: 3,4,5,6-Tetrachloro-1,2-benzenediol

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

Record Information

Version

1.0

Creation Date

2016-06-03 11:06:39 UTC

Update Date

2016-11-09 01:22:57 UTC

Accession Number

CHEM043629

Identification

Common Name

3,4,5,6-Tetrachloro-1,2-benzenediol

Class

Small Molecule

Description

A chlorocatechol that is catechol in which all of the hydrogens attached to the benzene ring are replaced by chlorines.

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
3,4,5,6-Tetrachlorocatechol	ChEBI
Tetrachloro-1,2-benzenediol	ChEBI
Tetrachloropyrocatechol	ChEBI

Chemical Formula

C₆H₂Cl₄O₂

Average Molecular Mass

247.880 g/mol

Monoisotopic Mass

245.881 g/mol

CAS Registry Number

1198-55-6

IUPAC Name

tetrachlorobenzene-1,2-diol

Traditional Name

tetrachlorocatechol

SMILES

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

InChI Identifier

InChI=1S/C6H2Cl4O2/c7-1-2(8)4(10)6(12)5(11)3(1)9/h11-12H

InChI Key

RRBMVWQICIXSEO-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 4-chlorocatechols. These are chlorocatechols with the chlorine atom attached at position C4 of the benzene ring.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

3-chlorocatechol
4-chlorocatechol
4-chlorophenol
4-halophenol
2-chlorophenol
3-chlorophenol
2-halophenol
3-halophenol
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Organochloride
Organohalogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

tetrachlorobenzene (CHEBI:26889 )
chlorocatechol (CHEBI:26889 )

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	0.32 g/L	ALOGPS
logP	4.26	ALOGPS
logP	3.78	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	6.3	ChemAxon
pKa (Strongest Basic)	-8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	49.24 m³·mol⁻¹	ChemAxon
Polarizability	19.24 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	splash10-0002-0090000000-76a88a7e26609684f46e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0090000000-037ae1ec75dbd91c7e5c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-029t-0590000000-9853591f8808b29f6244	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0090000000-d28b1fdf6d39951f500b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0090000000-a1c8324f4ad1327a516d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-2090000000-7d4bd639a54ed4133701	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

C00016089

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

26889

PubChem Compound ID

14537

Kegg Compound ID

C18240

YMDB ID

Not Available

ECMDB ID

M2MDB004647

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

3,4,5,6-Tetrachloro-1,2-benzenediol (CHEM043629)

Structure for CHEM043629: 3,4,5,6-Tetrachloro-1,2-benzenediol