ContaminantDB: Benzene, 1,1'-[1,2-ethanediylbis(oxy)]bis[2,3,4,5,6-pentabromo-

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

Record Information

Version

1.0

Creation Date

2016-05-19 04:06:29 UTC

Update Date

2016-11-09 01:14:42 UTC

Accession Number

CHEM013028

Identification

Common Name

Benzene, 1,1'-[1,2-ethanediylbis(oxy)]bis[2,3,4,5,6-pentabromo-

Class

Small Molecule

Description

Contaminant Sources

HPV EPA Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Not Available

Chemical Formula

C₁₄H₄Br₁₀O₂

Average Molecular Mass

1003.224 g/mol

Monoisotopic Mass

993.205 g/mol

CAS Registry Number

61262-53-1

IUPAC Name

1,2,3,4,5-pentabromo-6-[2-(2,3,4,5,6-pentabromophenoxy)ethoxy]benzene

Traditional Name

firemaster 695

SMILES

BrC1=C(Br)C(Br)=C(OCCOC2=C(Br)C(Br)=C(Br)C(Br)=C2Br)C(Br)=C1Br

InChI Identifier

InChI=1S/C14H4Br10O2/c15-3-5(17)9(21)13(10(22)6(3)18)25-1-2-26-14-11(23)7(19)4(16)8(20)12(14)24/h1-2H2

InChI Key

JJEPQBZQAGCZTH-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Phenol ether
Halobenzene
Bromobenzene
Alkyl aryl ether
Monocyclic benzene moiety
Aryl halide
Aryl bromide
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organobromide
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	5.0e-05 g/L	ALOGPS
logP	7.66	ALOGPS
logP	11.15	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	18.46 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	139.3 m³·mol⁻¹	ChemAxon
Polarizability	56.93 Å³	ChemAxon
Number of Rings	2	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	splash10-0006-0000100009-a82e502c4289b87b5746	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01po-0000560009-52a58ea5f826da233ad3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-053r-0000900000-5111305ea2e76e25f43f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0000300009-869749db9c7495f9676b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0000900002-549a016feaeeab86f0b5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-0000900000-7413ef128fb84c28d2a3	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

91678

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

Benzene, 1,1'-[1,2-ethanediylbis(oxy)]bis[2,3,4,5,6-pentabromo- (CHEM013028)

Structure for CHEM013028: Benzene, 1,1'-[1,2-ethanediylbis(oxy)]bis[2,3,4,5,6-pentabromo-