ContaminantDB: 2,2',3,3',4,5,6,6'-octachloro-4'-(2,4,5-trichlorophenyl)-1,1'-biphenyl

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

Record Information

Version

1.0

Creation Date

2016-11-21 20:26:39 UTC

Update Date

2016-11-21 20:26:39 UTC

Accession Number

CHEM055661

Identification

Common Name

2,2',3,3',4,5,6,6'-octachloro-4'-(2,4,5-trichlorophenyl)-1,1'-biphenyl

Class

Small Molecule

Description

Not Available

Contaminant Sources

Sludge Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₈H₃Cl₁₁

Average Molecular Mass

609.170 g/mol

Monoisotopic Mass

603.681 g/mol

CAS Registry Number

Not Available

IUPAC Name

2,2',3,3',4,5,6,6'-octachloro-4'-(2,4,5-trichlorophenyl)-1,1'-biphenyl

Traditional Name

2,2',3,3',4,5,6,6'-octachloro-4'-(2,4,5-trichlorophenyl)-1,1'-biphenyl

SMILES

ClC1=CC(Cl)=C(Cl)C=C1C1=CC(Cl)=C(C(Cl)=C1Cl)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl

InChI Identifier

InChI=1S/C18H3Cl11/c19-6-3-8(21)7(20)1-4(6)5-2-9(22)10(13(24)12(5)23)11-14(25)16(27)18(29)17(28)15(11)26/h1-3H

InChI Key

MWROTGBWBHAINW-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as p-terphenyls. These are terphenyls with a structure containing the 1,4-diphenylbenzene skeleton.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Terphenyls

Direct Parent

P-terphenyls

Alternative Parents

Substituents

Para-terphenyl
Polychlorinated biphenyl
Chlorinated biphenyl
Biphenyl
Halobenzene
Chlorobenzene
Aryl halide
Aryl chloride
Hydrocarbon derivative
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	9.1e-08 g/L	ALOGPS
logP	9.5	ALOGPS
logP	11.91	ChemAxon
logS	-9.8	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	129.18 m³·mol⁻¹	ChemAxon
Polarizability	50.95 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	0	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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0000009000-ade6f65c214280afed3e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0000009000-a580c6f06d8598096fbe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-0000059000-9117c06030d729342935	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0000009000-9719bf342beace38e65d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0000009000-88615928899da848632e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-0000119000-b9a14e2ae4c904281b83	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

Not Available

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

2,2',3,3',4,5,6,6'-octachloro-4'-(2,4,5-trichlorophenyl)-1,1'-biphenyl (CHEM055661)

Structure for CHEM055661: 2,2',3,3',4,5,6,6'-octachloro-4'-(2,4,5-trichlorophenyl)-1,1'-biphenyl