ContaminantDB: Fenticlor

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

Record Information

Version

1.0

Creation Date

2016-05-22 04:00:48 UTC

Update Date

2016-11-09 01:15:33 UTC

Accession Number

CHEM017201

Identification

Common Name

Fenticlor

Class

Small Molecule

Description

An aryl sulfide having two 5-chloro-2-hydroxyphenyl groups attached to sulfur; an antiinfective drug mostly used in veterinary medicine.

Contaminant Sources

STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,2'-Dihydroxy-5,5'-dichlorodiphenyl sulfide	ChEBI
2,2'-Dihydroxy-5,5'-dichlorophenyl sulfide	ChEBI
2,2'-Thiobis(4-chlorophenol)	ChEBI
2,2'-Thiobis4-chlorophenol	ChEBI
4,4'-Dichloro-2,2'-thiodiphenol	ChEBI
5,5'-Dichloro-2,2'-dihydroxydiphenyl sulfide	ChEBI
Bis(2-hydroxy-5-chlorophenyl) sulfide	ChEBI
Bis(2-hydroxy-5-chlorophenyl)sulfide	ChEBI
Fentichlor	ChEBI
Fenticloro	ChEBI
Fenticlorum	ChEBI
Phentichlorum	ChEBI
2,2'-Dihydroxy-5,5'-dichlorodiphenyl sulphide	Generator
2,2'-Dihydroxy-5,5'-dichlorophenyl sulphide	Generator
5,5'-Dichloro-2,2'-dihydroxydiphenyl sulphide	Generator
Bis(2-hydroxy-5-chlorophenyl) sulphide	Generator
Bis(2-hydroxy-5-chlorophenyl)sulphide	Generator
4-chloro-2-(5-chloro-2-Hydroxyphenyl)sulphanylphenol	Generator

Chemical Formula

C₁₂H₈Cl₂O₂S

Average Molecular Mass

287.150 g/mol

Monoisotopic Mass

285.962 g/mol

CAS Registry Number

97-24-5

IUPAC Name

4-chloro-2-[(5-chloro-2-hydroxyphenyl)sulfanyl]phenol

Traditional Name

novex

SMILES

OC1=C(SC2=C(O)C=CC(Cl)=C2)C=C(Cl)C=C1

InChI Identifier

InChI=1S/C12H8Cl2O2S/c13-7-1-3-9(15)11(5-7)17-12-6-8(14)2-4-10(12)16/h1-6,15-16H

InChI Key

ANUSOIHIIPAHJV-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
4-chlorophenol
4-halophenol
1-hydroxy-2-unsubstituted benzenoid
Phenol
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Benzenoid
Monocyclic benzene moiety
Sulfenyl compound
Organochloride
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Organohalogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

aryl sulfide (CHEBI:556580 )
polyphenol (CHEBI:556580 )
monochlorobenzenes (CHEBI:556580 )
bridged diphenyl antifungal drug (CHEBI:556580 )

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	0.018 g/L	ALOGPS
logP	4.59	ALOGPS
logP	4.76	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	6.35	ChemAxon
pKa (Strongest Basic)	-6.5	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	2	ChemAxon
Refractivity	72.31 m³·mol⁻¹	ChemAxon
Polarizability	26.7 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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	splash10-052r-1390000000-37ae90609cb529726352	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 (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0290000000-ce70327dc650206e3e68	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052r-0090000000-4540fdf745643ea8fb7c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-0900000000-1d3d2accece64863badb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0090000000-d2582f99dcfa9c475573	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0090000000-eb1ae3047aa9ebf4907f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-6910000000-f60f11c36b3d219c73ff	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0290000000-6f8cd47e5919fb449fbe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052r-0890000000-f019a277a492aac194ae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05ar-3930000000-c79223a027f9282286d9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0090000000-bd9118263c1586511f05	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0059-1930000000-93a307158f268a372aae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9400000000-191f5b9f1c6368f75858	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

Fenticlor

Chemspider ID

Not Available

ChEBI ID

556580

PubChem Compound ID

7329

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=23474448

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=2970943

3. https://www.ncbi.nlm.nih.gov/pubmed/?term=3679565

4. https://www.ncbi.nlm.nih.gov/pubmed/?term=6210158

Fenticlor (CHEM017201)

Structure for CHEM017201: Fenticlor