ContaminantDB: 1,2,3,4,7,7-hexachloro-5-(2,3,4,5-tetrabromophenyl)-Bicyclo[2.2.1]hept-2-ene

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:11:37 UTC

Update Date

2016-11-09 01:22:48 UTC

Accession Number

CHEM042785

Identification

Common Name

1,2,3,4,7,7-hexachloro-5-(2,3,4,5-tetrabromophenyl)-Bicyclo[2.2.1]hept-2-ene

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Not Available

Chemical Formula

C₁₃H₄Br₄Cl₆

Average Molecular Mass

692.490 g/mol

Monoisotopic Mass

685.518 g/mol

CAS Registry Number

34571-16-9

IUPAC Name

1,2,3,4,7,7-hexachloro-5-(2,3,4,5-tetrabromophenyl)bicyclo[2.2.1]hept-2-ene

Traditional Name

1,2,3,4,7,7-hexachloro-5-(2,3,4,5-tetrabromophenyl)bicyclo[2.2.1]hept-2-ene

SMILES

ClC1=C(Cl)C2(Cl)C(CC1(Cl)C2(Cl)Cl)C1=CC(Br)=C(Br)C(Br)=C1Br

InChI Identifier

InChI=1S/C13H4Br4Cl6/c14-5-1-3(6(15)8(17)7(5)16)4-2-11(20)9(18)10(19)12(4,21)13(11,22)23/h1,4H,2H2

InChI Key

PHYHWKJTYWPNCS-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as bromobenzenes. These are organic compounds containing a bromine atom attached to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Halobenzenes

Direct Parent

Bromobenzenes

Alternative Parents

Substituents

Bromobenzene
Aryl halide
Aryl bromide
Chloroalkene
Haloalkene
Vinyl halide
Vinyl chloride
Hydrocarbon derivative
Organochloride
Organobromide
Organohalogen compound
Alkyl halide
Alkyl chloride
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	4.0e-06 g/L	ALOGPS
logP	7.66	ALOGPS
logP	8.84	ChemAxon
logS	-8.2	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	114.66 m³·mol⁻¹	ChemAxon
Polarizability	45.32 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	splash10-000i-0000009000-2a71883ec4ed706f6143	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0000009000-eeb2b45bd2bb0e7fbe8e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03dj-0053907000-2afd664e0ce1f481e8c0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0000009000-2003c285d9f5e4466c95	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0000009000-6477600f07f31e4650f9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udj-0002109000-895721e5fea27b2dc96a	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

118174

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

1,2,3,4,7,7-hexachloro-5-(2,3,4,5-tetrabromophenyl)-Bicyclo[2.2.1]hept-2-ene (CHEM042785)

Structure for CHEM042785: 1,2,3,4,7,7-hexachloro-5-(2,3,4,5-tetrabromophenyl)-Bicyclo[2.2.1]hept-2-ene