ContaminantDB: 2,4,5-Trichloro-p-terphenyl

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:42:48 UTC

Update Date

2016-11-09 01:13:46 UTC

Accession Number

CHEM008287

Identification

Common Name

2,4,5-Trichloro-p-terphenyl

Class

Small Molecule

Description

A para-terphenyl that consists of benzene attached to two phenyl units at positions 1 and 4 respectively.

Contaminant Sources

HPV EPA Chemicals
My Exposome Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,1':4',1''-Terphenyl	ChEBI
4-Phenylbiphenyl	ChEBI
p-Diphenylbenzene	ChEBI
p-Terphenyl	ChEBI
p-Triphenyl	ChEBI
PTP	ChEBI
Santowax p	ChEBI
Trospium spiroalcohol	MeSH
3-Hydroxynortropane-8-spiro-1'-pyrrolidinium	MeSH

Chemical Formula

C₁₈H₁₄

Average Molecular Mass

230.310 g/mol

Monoisotopic Mass

230.110 g/mol

CAS Registry Number

999008-03-6

IUPAC Name

4-phenyl-1,1'-biphenyl

Traditional Name

4-phenyl-1,1'-biphenyl

SMILES

C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C18H14/c1-3-7-15(8-4-1)17-11-13-18(14-12-17)16-9-5-2-6-10-16/h1-14H

InChI Key

XJKSTNDFUHDPQJ-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
Biphenyl
Aromatic hydrocarbon
Unsaturated hydrocarbon
Hydrocarbon
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

para-terphenyl (CHEBI:52242 )

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	0.00022 g/L	ALOGPS
logP	5.7	ALOGPS
logP	5.27	ChemAxon
logS	-6	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	76.33 m³·mol⁻¹	ChemAxon
Polarizability	27.56 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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	splash10-001i-1290000000-8b9d091849a842d523de	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0090000000-f141b94bc7c7293b36d3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0090000000-f141b94bc7c7293b36d3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-0190000000-7c09efd03966534b713d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0090000000-cd450b2a51d991f9a336	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0090000000-b9c22e39651141894037	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uyi-3590000000-f2962f46f38fb8e47e93	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

HMDB0256056

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

Terphenyl

Chemspider ID

6848

ChEBI ID

52242

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

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=17269654

2,4,5-Trichloro-p-terphenyl (CHEM008287)

Structure for CHEM008287: 2,4,5-Trichloro-p-terphenyl