ContaminantDB: Tetrasul

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:38:15 UTC

Update Date

2016-11-09 01:13:44 UTC

Accession Number

CHEM008108

Identification

Common Name

Tetrasul

Class

Small Molecule

Description

Tetrasul has been used in trials studying the treatment of Erythematous (Type One) Rosacea.

Contaminant Sources

My Exposome Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Tetrasul	MeSH
4-Chlorophenyl-2,4,5-trichlorophenylsulfide	MeSH
1,2,4-Trichloro-5-[(4-chlorophenyl)sulphanyl]benzene	Generator

Chemical Formula

C₁₂H₆Cl₄S

Average Molecular Mass

324.040 g/mol

Monoisotopic Mass

321.894 g/mol

CAS Registry Number

2227-13-6

IUPAC Name

1,2,4-trichloro-5-[(4-chlorophenyl)sulfanyl]benzene

Traditional Name

tetrasul

SMILES

ClC1=CC=C(SC2=C(Cl)C=C(Cl)C(Cl)=C2)C=C1

InChI Identifier

InChI=1S/C12H6Cl4S/c13-7-1-3-8(4-2-7)17-12-6-10(15)9(14)5-11(12)16/h1-6H

InChI Key

QUWSDLYBOVGOCW-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Thioethers

Sub Class

Aryl thioethers

Direct Parent

Diarylthioethers

Alternative Parents

Substituents

Diarylthioether
Thiophenol ether
Halobenzene
Chlorobenzene
Benzenoid
Monocyclic benzene moiety
Aryl halide
Aryl chloride
Sulfenyl compound
Hydrocarbon derivative
Organochloride
Organohalogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

organochlorine compound (CHEBI:82162 )
Acaricides (C19032 )

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	1.2e-05 g/L	ALOGPS
logP	6.55	ALOGPS
logP	6.58	ChemAxon
logS	-7.4	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	77.96 m³·mol⁻¹	ChemAxon
Polarizability	29.57 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	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	splash10-0229-3498000000-b70fb18cba51dc3302ed	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	splash10-00di-0009000000-48be285f85b13aa252f5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0009000000-3b9676ac12fa83c2773d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-0069000000-ef685a5f11f338a59b74	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0009000000-8a2ec4f991435f74c62b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0009000000-e6a15e8408dc2e00b05e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-1129000000-dbb013ec522b6d64bedd	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

DB12838

HMDB ID

HMDB0258931

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

C00054966

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

15822

ChEBI ID

Not Available

PubChem Compound ID

Not Available

Kegg Compound ID

C19032

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Tetrasul (CHEM008108)

Structure for CHEM008108: Tetrasul