ContaminantDB: 3,4-Dichlorophenyl-4-nitrophenyl ether

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:46:01 UTC

Update Date

2016-11-09 01:13:47 UTC

Accession Number

CHEM008437

Identification

Common Name

3,4-Dichlorophenyl-4-nitrophenyl ether

Class

Small Molecule

Description

Not Available

Contaminant Sources

My Exposome Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₄H₁₂Cl₄N₂O₅

Average Molecular Mass

550.170 g/mol

Monoisotopic Mass

547.950 g/mol

CAS Registry Number

22532-80-5

IUPAC Name

3',4'-dichloro-2-({3',4'-dichloro-5-nitro-[1,1'-biphenyl]-2-yl}oxy)-5-nitro-1,1'-biphenyl

Traditional Name

3',4'-dichloro-2-({3',4'-dichloro-5-nitro-[1,1'-biphenyl]-2-yl}oxy)-5-nitro-1,1'-biphenyl

SMILES

ClC1=C(Cl)C=C(C=C1)C1=C(OC2=C(C=C(C=C2)N(=O)=O)C2=CC(Cl)=C(Cl)C=C2)C=CC(=C1)N(=O)=O

InChI Identifier

InChI=1S/C24H12Cl4N2O5/c25-19-5-1-13(9-21(19)27)17-11-15(29(31)32)3-7-23(17)35-24-8-4-16(30(33)34)12-18(24)14-2-6-20(26)22(28)10-14/h1-12H

InChI Key

VZBAOXPCJWBTJW-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as polychlorinated biphenyls. These are organic compounds containing at least two chlorine atoms attached to either benzene ring of the biphenyl moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenyls and derivatives

Direct Parent

Polychlorinated biphenyls

Alternative Parents

Substituents

Polychlorinated biphenyl
Diphenylether
Diaryl ether
Nitrobenzene
Phenoxy compound
Nitroaromatic compound
Phenol ether
1,2-dichlorobenzene
Halobenzene
Chlorobenzene
Aryl halide
Aryl chloride
Organic nitro compound
C-nitro compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organic oxoazanium
Ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen 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	4.2e-06 g/L	ALOGPS
logP	7.83	ALOGPS
logP	9.06	ChemAxon
logS	-8.1	ALOGPS
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	100.87 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	136.44 m³·mol⁻¹	ChemAxon
Polarizability	50.06 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000090000-8fa0844084d070e3de65	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4m-0000090000-bd9eb35d46b338e03445	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0wn9-1590040000-21bab3d8ce060fca380b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0000090000-5d1c071c0351acdf583d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0000090000-2cf0dfcf81620162b80f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-02t9-1191370000-99e1771047ea91648f61	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

102601929

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

3,4-Dichlorophenyl-4-nitrophenyl ether (CHEM008437)

Structure for CHEM008437: 3,4-Dichlorophenyl-4-nitrophenyl ether