ContaminantDB: 1-chloro-N-[4,5-dichloro-2-(2,4-dichlorophenoxy)phenyl]methanesulfonamide

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

Record Information

Version

1.0

Creation Date

2016-06-03 11:42:54 UTC

Update Date

2026-03-26 19:55:23 UTC

Accession Number

CHEM044113

Identification

Common Name

1-chloro-N-[4,5-dichloro-2-(2,4-dichlorophenoxy)phenyl]methanesulfonamide

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
1-Chloro-N-[4,5-dichloro-2-(2,4-dichlorophenoxy)phenyl]methanesulphonamide	Generator

Chemical Formula

C₁₃H₈Cl₅NO₃S

Average Molecular Mass

435.520 g/mol

Monoisotopic Mass

432.867 g/mol

CAS Registry Number

Not Available

IUPAC Name

1-chloro-N-[4,5-dichloro-2-(2,4-dichlorophenoxy)phenyl]methanesulfonamide

Traditional Name

1-chloro-N-[4,5-dichloro-2-(2,4-dichlorophenoxy)phenyl]methanesulfonamide

SMILES

ClCS(=O)(=O)NC1=C(OC2=C(Cl)C=C(Cl)C=C2)C=C(Cl)C(Cl)=C1

InChI Identifier

InChI=1S/C13H8Cl5NO3S/c14-6-23(20,21)19-11-4-8(16)9(17)5-13(11)22-12-2-1-7(15)3-10(12)18/h1-5,19H,6H2

InChI Key

SSDAVCCIXBPIFL-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylethers

Direct Parent

Diphenylethers

Alternative Parents

Substituents

Diphenylether
Diaryl ether
Sulfanilide
Phenoxy compound
1,2-dichlorobenzene
1,3-dichlorobenzene
Phenol ether
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Organosulfonic acid amide
Organic sulfonic acid amide
Aminosulfonyl compound
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Ether
Organonitrogen compound
Organochloride
Organohalogen compound
Alkyl halide
Alkyl chloride
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organosulfur compound
Organic nitrogen 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	0.00039 g/L	ALOGPS
logP	5.71	ALOGPS
logP	5.04	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	6.21	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.4 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	92.91 m³·mol⁻¹	ChemAxon
Polarizability	37.44 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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	splash10-001i-0204900000-ef5d084cef09de19d56a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-02nc-3329000000-578e961be1256d311d54	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-3963000000-8c31be648534484a62ec	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0100900000-e69bb2ad7f922807e389	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03e9-1906500000-6ac4a6e819608654e7f7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-6900000000-d0e2de6f39b22ded9b12	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

57353980

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

1-chloro-N-[4,5-dichloro-2-(2,4-dichlorophenoxy)phenyl]methanesulfonamide (CHEM044113)

Structure for CHEM044113: 1-chloro-N-[4,5-dichloro-2-(2,4-dichlorophenoxy)phenyl]methanesulfonamide