PBDE 47 (CHEM007951)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:33:34 UTC
Update Date2016-11-09 01:13:42 UTC
Accession NumberCHEM007951
Identification
Common NamePBDE 47
ClassSmall Molecule
Description1,1'-Oxybis[2,4-dibromobenzene] is classified as a Food Contaminant (code WG) in the DFC.
Contaminant Sources
  • FooDB Chemicals
  • HPV EPA Chemicals
  • My Exposome Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
PBDE 47Kegg
BDE 47Kegg
1,1'-Oxybis(2,4-dibromo-benzeneHMDB
1,1'-Oxybis(2,4-dibromobenzene)HMDB
1,1'-Oxybis[2,4-dibromobenzene], 9ciHMDB
2,2',4,4'-TetraBDEHMDB
2,2',4,4'-Tetrabromodiphenyl etherHMDB, MeSH
2,2'4,4'-Tetrabromodiphenyl etherHMDB
Dibromophenyl etherHMDB
PBDE-47HMDB, MeSH
BDE-47MeSH
2,2',4,4'-Tetrabromobiphenyl etherMeSH
2,2,4,4-Tetrabromodiphenyl etherMeSH
TBDP-EtherMeSH
Tetrabrominated diphenyl ether 47MeSH
2,2',4,4'-Brominated diphenyl etherMeSH
Chemical FormulaC12H6Br4O
Average Molecular Mass485.791 g/mol
Monoisotopic Mass481.715 g/mol
CAS Registry Number5436-43-1
IUPAC Name2,4-dibromo-1-(2,4-dibromophenoxy)benzene
Traditional Name2,4-dibromo-1-(2,4-dibromophenoxy)benzene
SMILESBrC1=CC=C(OC2=CC=C(Br)C=C2Br)C(Br)=C1
InChI IdentifierInChI=1S/C12H6Br4O/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6H
InChI KeyXYBSIYMGXVUVGY-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 Descriptors
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 Solubility0.00017 g/LALOGPS
logP6.37ALOGPS
logP6.55ChemAxon
logS-6.5ALOGPS
pKa (Strongest Basic)-9.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity82.79 m³·mol⁻¹ChemAxon
Polarizability32.04 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
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, Positivesplash10-000i-1463900000-7da45be6416ebb6a1e7dSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000900000-d4c66d8d494e6dd333d5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000900000-d4c66d8d494e6dd333d5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0101900000-911c5f9c655f019b2da7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0000900000-d877d4cecf0a17e261c6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0000900000-c2779919089e7a3fc42aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00aj-0287900000-0b3bbde2ea7e8314162fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0000900000-6a84f0829b1c8e950481Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0000900000-6a84f0829b1c8e950481Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00fr-3090400000-a1f6b7b929a169d529b0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000900000-cf061a72daf38efad675Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000900000-cf061a72daf38efad675Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-0093200000-94003a3b97f67ce64910Spectrum
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 IDHMDB0037547
FooDB IDFDB016629
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID85876
ChEBI IDNot Available
PubChem Compound ID95170
Kegg Compound IDC18205
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Gascon M, Vrijheid M, Martinez D, Forns J, Grimalt JO, Torrent M, Sunyer J: Effects of pre and postnatal exposure to low levels of polybromodiphenyl ethers on neurodevelopment and thyroid hormone levels at 4 years of age. Environ Int. 2011 Apr;37(3):605-11. doi: 10.1016/j.envint.2010.12.005. Epub 2011 Jan 14.
2. Stocker J, Scheringer M, Wegmann F, Hungerbuhler K: Modeling the effect of snow and ice on the global environmental fate and long-range transport potential of semivolatile organic compounds. Environ Sci Technol. 2007 Sep 1;41(17):6192-8.
3. Sprague M, Dick JR, Medina A, Tocher DR, Bell JG, Mourente G: Lipid and fatty acid composition, and persistent organic pollutant levels in tissues of migrating Atlantic bluefin tuna (Thunnus thynnus, L.) broodstock. Environ Pollut. 2012 Dec;171:61-71. doi: 10.1016/j.envpol.2012.07.021. Epub 2012 Aug 9.
4. Bocquene G, Abarnou A: Organochlorinated pesticides, PCBs, dioxins, and PBDEs in grey mullets (Liza ramada) and allis shads (Alosa alosa) from the Vilaine estuary (France). Environ Sci Pollut Res Int. 2013 Feb;20(2):667-75. doi: 10.1007/s11356-012-1206-4. Epub 2012 Sep 27.
5. Zhao G, Wang Z, Zhou H, Zhao Q: Burdens of PBBs, PBDEs, and PCBs in tissues of the cancer patients in the e-waste disassembly sites in Zhejiang, China. Sci Total Environ. 2009 Aug 15;407(17):4831-7. doi: 10.1016/j.scitotenv.2009.05.031. Epub 2009 Jun 17.
6. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.