ContaminantDB: 2,3,7,8-Tetrabromodibenzo-p-dioxin

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:45:56 UTC

Update Date

2016-11-09 01:13:47 UTC

Accession Number

CHEM008431

Identification

Common Name

2,3,7,8-Tetrabromodibenzo-p-dioxin

Class

Small Molecule

Description

An organobromine compound that is dibenzodioxine carrying four bromo substituents at positions 2, 3, 7 and 8.

Contaminant Sources

My Exposome Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
2,3,7,8-TBDD	ChEBI
2,3,7,8-Tetrabromodibenzo-4-dioxin	ChEBI
2,3,7,8-Tetrabromodibenzo-p-dioxin	ChEBI
2,3,7,8-Tetrabromodibenzodioxin	ChEBI

Chemical Formula

C₁₂H₄Br₄O₂

Average Molecular Mass

499.778 g/mol

Monoisotopic Mass

495.694 g/mol

CAS Registry Number

50585-41-6

IUPAC Name

2,3,7,8-tetrabromooxanthrene

Traditional Name

2,3,7,8-tetrabromooxanthrene

SMILES

BrC1=CC2=C(OC3=C(O2)C=C(Br)C(Br)=C3)C=C1Br

InChI Identifier

InChI=1S/C12H4Br4O2/c13-5-1-9-10(2-6(5)14)18-12-4-8(16)7(15)3-11(12)17-9/h1-4H

InChI Key

JZLQUWSWOJPCAK-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dibenzo-p-dioxins. Dibenzo-p-dioxins are compounds containing a dibenzo-p-dioxin moiety, which consists of two benzene connected by a para-dioxin ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodioxins

Sub Class

Benzo-p-dioxins

Direct Parent

Dibenzo-p-dioxins

Alternative Parents

Substituents

Dibenzo-p-dioxin
Diaryl ether
Benzenoid
Aryl halide
Aryl bromide
Oxacycle
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organobromide
Organohalogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

organobromine compound (CHEBI:77565 )
dibenzodioxine (CHEBI:77565 )

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	0.00035 g/L	ALOGPS
logP	6.25	ALOGPS
logP	6.08	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	18.46 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	82.97 m³·mol⁻¹	ChemAxon
Polarizability	33.61 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	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	splash10-0002-0000900000-9082b53117a6857c82c0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000900000-9082b53117a6857c82c0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-0000900000-9082b53117a6857c82c0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0000900000-0846914bb0fd2fb48df8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0000900000-0846914bb0fd2fb48df8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-0203900000-81320ee5d26e3db17c2a	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

77565

PubChem Compound ID

39729

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=1494962

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=19660807

3. https://www.ncbi.nlm.nih.gov/pubmed/?term=8484261

2,3,7,8-Tetrabromodibenzo-p-dioxin (CHEM008431)

Structure for CHEM008431: 2,3,7,8-Tetrabromodibenzo-p-dioxin