Record Information
Version1.0
Creation date2010-04-08 22:12:32 UTC
Update date2015-07-20 23:31:15 UTC
Primary IDFDB016614
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1,3,5-Tribromo-2-(2,4-dibromophenoxy)benzene
DescriptionClassified as a Food Contaminant (code WG) in the DFC
CAS Number189084-64-8
Structure
Thumb
Synonyms
SynonymSource
1,3,5-Tribromo-2-(2,4-dibromophenoxy)benzeneChEBI
2,2',4,4',6-Brominated diphenyl etherChEBI
BDE 100ChEBI
BDE-100ChEBI
BDE100ChEBI
PBDE 100ChEBI
PBDE-100ChEBI
PBDE100ChEBI
Pentabrominated diphenyl ether 100ChEBI
1,3,5-Tribromo-2-(2,4-dibromophenoxy)-benzeneHMDB
2,2',4,4',6-PentaBDEHMDB
2,2',3,4,4'-Pentabromodiphenyl etherHMDB
2,2',4,4',5-PentaBDEHMDB
PBDEHMDB
Pentabromodiphenyl etherHMDB
2,2',4,4',5-Pentabromodiphenyl etherHMDB
DE 71HMDB
PBDE 99HMDB
2,2',4,4',6-Pentabromodiphenyl etherHMDB
DE-71HMDB
PBDE 85HMDB
Pentabromodiphenyl ether (mixed isomers)MeSH
Benzene, 1,3,5-tribromo-2-(2,4-dibromophenoxy)-biospider
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 FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC12H5Br5O
IUPAC name1,3,5-tribromo-2-(2,4-dibromophenoxy)benzene
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
Isomeric SMILESBrC1=CC=C(OC2=C(Br)C=C(Br)C=C2Br)C(Br)=C1
Average Molecular Weight564.688
Monoisotopic Molecular Weight559.625728017
Classification
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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 25.52%; H 0.89%; Br 70.75%; O 2.83%DFC
Melting PointMp 97-98°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03xr-1667980000-20be92d9e5b900fed69dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000090000-b482531ea9e6db55f2e9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000090000-b482531ea9e6db55f2e9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-0100190000-f3561912c4009aa54a9eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0000090000-31ef47161624be53e3a1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0000090000-592b8d50ea777ab8792eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0zi0-0109780000-0aa7c39428d73deca989View in MoNA
ChemSpider ID135795
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID154083
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37532
CRC / DFC (Dictionary of Food Compounds) IDKRQ57-Q:KRT83-K
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference