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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:46:05 UTC
Update Date2019-01-11 19:53:46 UTC
HMDB IDHMDB0037516
Secondary Accession Numbers
  • HMDB37516
Metabolite Identification
Common NamePentabromodiphenyl ethers
Description1,2,4-Tribromo-5-(2,4-dibromophenoxy)benzene is classified as a Food Contaminant (code WG) in the DFC.
Structure
Data?1547236426
Synonyms
ValueSource
PBDE 99Kegg
BDE 99Kegg
2,2',3,4,4'-Pentabromodiphenyl etherMeSH
2,2',4,4',6-Pentabromodiphenyl etherMeSH
DE-71MeSH
PBDE 85MeSH
2,2',4,4',5-Pentabromodiphenyl etherMeSH
DE 71MeSH
2,2',4,4',5-PentaBDEMeSH
PBDEMeSH
PBDE 100MeSH
Pentabromodiphenyl etherMeSH
Chemical FormulaC12H5Br5O
Average Molecular Weight564.688
Monoisotopic Molecular Weight559.625728017
IUPAC Name1,2,4-tribromo-5-(2,4-dibromophenoxy)benzene
Traditional Namepentabromodiphenyl ether
CAS Registry NumberNot Available
SMILES
BrC1=CC(Br)=C(OC2=C(Br)C=C(Br)C(Br)=C2)C=C1
InChI Identifier
InChI=1S/C12H5Br5O/c13-6-1-2-11(9(16)3-6)18-12-5-8(15)7(14)4-10(12)17/h1-5H
InChI KeyWHPVYXDFIXRKLN-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as bromodiphenyl ethers. These 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
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Environmental role:

Biological role:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-5 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility9.0e-10 mg/mL at 20 °CNot Available
LogP6.84Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0001 g/LALOGPS
logP6.69ALOGPS
logP7.32ChemAxon
logS-6.8ALOGPS
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity90.41 m³·mol⁻¹ChemAxon
Polarizability35.27 ųChemAxon
Number of Rings2ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-02t9-0333940000-42dd8a3ed64cf167100bJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000090000-809056b74a1ce70d7d44JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000090000-7f10ee2524d5c970e373JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-0100190000-14eb8c2cc4adb8070e88JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0000090000-d8c93920a7764fd1ef92JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0000090000-ebc328172790629347c2JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0zi0-0129870000-a7109e0d4d1b31b6f938JSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB016613
KNApSAcK IDNot Available
Chemspider ID33255
KEGG Compound IDC18203
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound36159
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .