ContaminantDB: 5,6-Dibromo-1,10,11,12,13,13-hexachloro-11-tricyclo[8.2.1.0]tridecene

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:05:36 UTC

Update Date

2016-11-09 01:22:46 UTC

Accession Number

CHEM042688

Identification

Common Name

5,6-Dibromo-1,10,11,12,13,13-hexachloro-11-tricyclo[8.2.1.0]tridecene

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₃H₁₂Br₂Cl₆

Average Molecular Mass

540.750 g/mol

Monoisotopic Mass

535.744 g/mol

CAS Registry Number

51936-55-1

IUPAC Name

5,6-dibromo-1,10,11,12,13,13-hexachlorotricyclo[8.2.1.0^{2,9}]tridec-11-ene

Traditional Name

5,6-dibromo-1,10,11,12,13,13-hexachlorotricyclo[8.2.1.0^{2,9}]tridec-11-ene

SMILES

ClC1=C(Cl)C2(Cl)C3CCC(Br)C(Br)CCC3C1(Cl)C2(Cl)Cl

InChI Identifier

InChI=1S/C13H12Br2Cl6/c14-7-3-1-5-6(2-4-8(7)15)12(19)10(17)9(16)11(5,18)13(12,20)21/h5-8H,1-4H2

InChI Key

XRFONNJUMOCNHA-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as vinyl chlorides. These are vinyl halides in which a chlorine atom is bonded to an sp2-hybridised carbon atom.

Kingdom

Organic compounds

Super Class

Organohalogen compounds

Class

Vinyl halides

Sub Class

Vinyl chlorides

Direct Parent

Vinyl chlorides

Alternative Parents

Substituents

Chloroalkene
Haloalkene
Vinyl chloride
Hydrocarbon derivative
Organochloride
Organobromide
Alkyl halide
Alkyl chloride
Alkyl bromide
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic 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	3.1e-06 g/L	ALOGPS
logP	7.06	ALOGPS
logP	6.93	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	0	ChemAxon
Refractivity	100.25 m³·mol⁻¹	ChemAxon
Polarizability	40.99 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-0000090000-9c68d4b4519bbc1df5a0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0011090000-2d27a4b202c7aee0e825	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-0495010000-600907fafb653355ae5d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0000090000-f1a942e0e0376eaf9c0c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0000190000-d6137797e4cbc63cbe65	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01ot-1221910000-d855994d89ae64cf150d	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

93266

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

5,6-Dibromo-1,10,11,12,13,13-hexachloro-11-tricyclo[8.2.1.0]tridecene (CHEM042688)

Structure for CHEM042688: 5,6-Dibromo-1,10,11,12,13,13-hexachloro-11-tricyclo[8.2.1.0]tridecene