1,3,5-Tribromo-2-(2,4-dibromophenoxy)benzene (CHEM031039)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 02:20:50 UTC
Update Date2016-11-09 01:19:11 UTC
Accession NumberCHEM031039
Identification
Common Name1,3,5-Tribromo-2-(2,4-dibromophenoxy)benzene
ClassSmall Molecule
DescriptionA polybromodiphenyl ether that is diphenyl ether in which the hydrogens at the 2, 4, 6, 2', and 4' positions have been replaced by bromines.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
2,2',4,4',6-Brominated diphenyl etherChEBI
BDE 100ChEBI
BDE-100ChEBI
BDE100ChEBI
PBDE 100ChEBI
PBDE-100ChEBI
PBDE100ChEBI
Pentabrominated diphenyl ether 100ChEBI
2,2',3,4,4'-Pentabromodiphenyl etherMeSH
2,2',4,4',5-PentaBDEMeSH
2,2',4,4',5-Pentabromodiphenyl etherMeSH
2,2',4,4',6-Pentabromodiphenyl etherMeSH
DE 71MeSH
DE-71MeSH
PBDEMeSH
PBDE 85MeSH
PBDE 99MeSH
Pentabromodiphenyl etherMeSH
Pentabromodiphenyl ether (mixed isomers)MeSH
1,3,5-tribromo-2-(2,4-Dibromophenoxy)-benzeneHMDB
2,2',4,4',6-PentaBDEHMDB
1,3,5-Tribromo-2-(2,4-dibromophenoxy)benzeneChEBI
Chemical FormulaC12H5Br5O
Average Molecular Mass564.688 g/mol
Monoisotopic Mass559.626 g/mol
CAS Registry Number189084-64-8
IUPAC Name1,3,5-tribromo-2-(2,4-dibromophenoxy)benzene
Traditional Name1,3,5-tribromo-2-(2,4-dibromophenoxy)benzene
SMILESBrC1=CC=C(OC2=C(Br)C=C(Br)C=C2Br)C(Br)=C1
InChI IdentifierInChI=1S/C12H5Br5O/c13-6-1-2-11(8(15)3-6)18-12-9(16)4-7(14)5-10(12)17/h1-5H
InChI KeyNSKIRYMHNFTRLR-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as bromodiphenyl ethers. Bromodiphenyl ethers are compounds that contain two benzene groups linked to each other via an ether bond, and where at least one ring is substituted with a bromo group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylethers
Direct ParentBromodiphenyl ethers
Alternative Parents
Substituents
  • Bromodiphenyl ether
  • Diaryl ether
  • Phenoxy compound
  • Phenol ether
  • Halobenzene
  • Bromobenzene
  • Aryl halide
  • Aryl bromide
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organobromide
  • Organohalogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0001 g/LALOGPS
logP6.69ALOGPS
logP7.32ChemAxon
logS-6.7ALOGPS
pKa (Strongest Basic)-9.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity90.41 m³·mol⁻¹ChemAxon
Polarizability35.32 ųChemAxon
Number of Rings2ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03xr-1667980000-20be92d9e5b900fed69dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000090000-b482531ea9e6db55f2e9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000090000-b482531ea9e6db55f2e9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-0100190000-f3561912c4009aa54a9eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0000090000-31ef47161624be53e3a1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0000090000-592b8d50ea777ab8792eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0zi0-0109780000-0aa7c39428d73deca989Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000090000-a36382b147d8b58ad72dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000090000-a36382b147d8b58ad72dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0r00-0029880000-78ab02bdb1b6e88b39e9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0000090000-fe5c3ca47b88f93a58cfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0000090000-fe5c3ca47b88f93a58cfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0zfr-2009070000-9dad7464a1838c419332Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0037532
FooDB IDFDB016614
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID135795
ChEBI ID138065
PubChem Compound ID154083
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=16507514
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=21390402
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=22884212
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=23302053
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=25629761
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=26906616
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=27068391
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=27234317
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=28395225
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=28557710
11. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.