ContaminantDB: 3,3'-Dichloro-4,4'-diaminodiphenyl ether

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

Record Information

Version

1.0

Creation Date

2016-05-20 16:17:39 UTC

Update Date

2016-11-09 01:15:20 UTC

Accession Number

CHEM016169

Identification

Common Name

3,3'-Dichloro-4,4'-diaminodiphenyl ether

Class

Small Molecule

Description

Not Available

Contaminant Sources

IARC Carcinogens Group 2B

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,3'-dichloro-4,4'-Diaminodiphenyl ether	MeSH
4,4'-Oxybis(2-chloroaniline)	MeSH

Chemical Formula

C₁₂H₁₀Cl₂N₂O

Average Molecular Mass

269.130 g/mol

Monoisotopic Mass

268.017 g/mol

CAS Registry Number

28434-86-8

IUPAC Name

4-(4-amino-3-chlorophenoxy)-2-chloroaniline

Traditional Name

4-(4-amino-3-chlorophenoxy)-2-chloroaniline

SMILES

NC1=C(Cl)C=C(OC2=CC(Cl)=C(N)C=C2)C=C1

InChI Identifier

InChI=1S/C12H10Cl2N2O/c13-9-5-7(1-3-11(9)15)17-8-2-4-12(16)10(14)6-8/h1-6H,15-16H2

InChI Key

IVVWBIJMWBNKFV-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
Phenoxy compound
Aniline or substituted anilines
Phenol ether
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Ether
Amine
Organonitrogen compound
Organochloride
Organohalogen compound
Organooxygen compound
Primary amine
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

aromatic ether (CHEBI:82316 )

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	0.035 g/L	ALOGPS
logP	3.27	ALOGPS
logP	3.02	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Basic)	3.02	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	61.27 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	71.31 m³·mol⁻¹	ChemAxon
Polarizability	25.7 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0090000000-a5fdcfc0a7584645f97d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0090000000-1c898287a46c86de1c09	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f92-9550000000-98be761eacbcaa193157	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-52ba02896a37023df96c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0090000000-c4d99b622272abfb1a5d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002u-3920000000-7a1609d737f3159df123	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

34239

Kegg Compound ID

C19226

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

3,3'-Dichloro-4,4'-diaminodiphenyl ether (CHEM016169)

Structure for CHEM016169: 3,3'-Dichloro-4,4'-diaminodiphenyl ether