Record Information
Version1.0
Creation date2010-04-08 22:12:32 UTC
Update date2015-07-20 23:31:09 UTC
Primary IDFDB016601
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameTetrabromodiphenyl ethers
DescriptionTetrabromodiphenyl ethers 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. Based on a literature review a significant number of articles have been published on Tetrabromodiphenyl ethers.
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
Benzene, 1,1'-oxybis-, tetrabromo derivHMDB
Benzene, 1,1'-oxybis-, tetrabromo deriv.HMDB
Diphenyl ether, tetrabromo derivativeHMDB
Tetrabromobiphenyl etherHMDB
Tetrabromodiphenyl etherHMDB
Tetrabromodiphenyl oxideHMDB
Toluene, dibromo derivativeHMDB
Predicted Properties
PropertyValueSource
Water Solubility0.00017 g/LALOGPS
logP6.38ALOGPS
logP6.55ChemAxon
logS-6.4ALOGPS
pKa (Strongest Basic)-8.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity82.79 m³·mol⁻¹ChemAxon
Polarizability31.78 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC12H6Br4O
IUPAC name1,2,3-tribromo-4-(4-bromophenoxy)benzene
InChI IdentifierInChI=1S/C12H6Br4O/c13-7-1-3-8(4-2-7)17-10-6-5-9(14)11(15)12(10)16/h1-6H
InChI KeyARERIMFZYPFJAV-UHFFFAOYSA-N
Isomeric SMILESBrC1=CC=C(OC2=C(Br)C(Br)=C(Br)C=C2)C=C1
Average Molecular Weight485.791
Monoisotopic Molecular Weight481.715215402
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
Ontology
Disposition

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 29.67%; H 1.24%; Br 65.79%; O 3.29%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logP6.05SJODIN,A ET AL. (2003)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSTetrabromodiphenyl ethers, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0f7c-0724900000-ee9901f34a97dabd6ce3Spectrum
Predicted GC-MSTetrabromodiphenyl ethers, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSTetrabromodiphenyl ethers, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000900000-60215ad820ac78f59e4e2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000900000-6bbcbe2ee73b311034782017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-1901200000-7ec7e8e04bbba1b1272a2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0000900000-096207bf1deeb10d8af62017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0000900000-47e28c6d2230057d165a2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002f-0905300000-93976c4d89879465f8482017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0000900000-6a84f0829b1c8e9504812021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0001900000-ab81a041c13da9d3c60b2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-0009000000-0fdb35bab096e77f874e2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000900000-cf061a72daf38efad6752021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000900000-cf061a72daf38efad6752021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0005900000-f5ea12771d590a61419f2021-09-24View Spectrum
NMRNot Available
ChemSpider ID35182
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID38386
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37520
CRC / DFC (Dictionary of Food Compounds) IDKRQ81-T:KRQ81-T
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH 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