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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:46:18 UTC
Update Date2022-03-07 02:55:22 UTC
HMDB IDHMDB0037520
Secondary Accession Numbers
  • HMDB37520
Metabolite Identification
Common 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.
Structure
Data?1563863044
Synonyms
ValueSource
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
Chemical FormulaC12H6Br4O
Average Molecular Weight485.791
Monoisotopic Molecular Weight481.715215402
IUPAC Name1,2,3-tribromo-4-(4-bromophenoxy)benzene
Traditional Name1,2,3-tribromo-4-(4-bromophenoxy)benzene
CAS Registry NumberNot Available
SMILES
BrC1=CC=C(OC2=C(Br)C(Br)=C(Br)C=C2)C=C1
InChI Identifier
InChI=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
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
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP6.05Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+159.46630932474
DeepCCS[M-H]-157.10830932474
DeepCCS[M-2H]-190.0230932474
DeepCCS[M+Na]+165.55930932474
AllCCS[M+H]+177.932859911
AllCCS[M+H-H2O]+175.432859911
AllCCS[M+NH4]+180.332859911
AllCCS[M+Na]+181.032859911
AllCCS[M-H]-121.332859911
AllCCS[M+Na-2H]-121.032859911
AllCCS[M+HCOO]-120.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Tetrabromodiphenyl ethersBrC1=CC=C(OC2=C(Br)C(Br)=C(Br)C=C2)C=C13492.9Standard polar33892256
Tetrabromodiphenyl ethersBrC1=CC=C(OC2=C(Br)C(Br)=C(Br)C=C2)C=C12494.8Standard non polar33892256
Tetrabromodiphenyl ethersBrC1=CC=C(OC2=C(Br)C(Br)=C(Br)C=C2)C=C12600.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Tetrabromodiphenyl ethers GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f7c-0724900000-ee9901f34a97dabd6ce32017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tetrabromodiphenyl ethers GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tetrabromodiphenyl ethers GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetrabromodiphenyl ethers 10V, Positive-QTOFsplash10-001i-0000900000-60215ad820ac78f59e4e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetrabromodiphenyl ethers 20V, Positive-QTOFsplash10-001i-0000900000-6bbcbe2ee73b311034782017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetrabromodiphenyl ethers 40V, Positive-QTOFsplash10-0006-1901200000-7ec7e8e04bbba1b1272a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetrabromodiphenyl ethers 10V, Negative-QTOFsplash10-001i-0000900000-096207bf1deeb10d8af62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetrabromodiphenyl ethers 20V, Negative-QTOFsplash10-001i-0000900000-47e28c6d2230057d165a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetrabromodiphenyl ethers 40V, Negative-QTOFsplash10-002f-0905300000-93976c4d89879465f8482017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetrabromodiphenyl ethers 10V, Negative-QTOFsplash10-001i-0000900000-6a84f0829b1c8e9504812021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetrabromodiphenyl ethers 20V, Negative-QTOFsplash10-001i-0001900000-ab81a041c13da9d3c60b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetrabromodiphenyl ethers 40V, Negative-QTOFsplash10-0udi-0009000000-0fdb35bab096e77f874e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetrabromodiphenyl ethers 10V, Positive-QTOFsplash10-001i-0000900000-cf061a72daf38efad6752021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetrabromodiphenyl ethers 20V, Positive-QTOFsplash10-001i-0000900000-cf061a72daf38efad6752021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetrabromodiphenyl ethers 40V, Positive-QTOFsplash10-001i-0005900000-f5ea12771d590a61419f2021-09-24Wishart LabView Spectrum
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
FooDB IDFDB016601
KNApSAcK IDNot Available
Chemspider ID35182
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound38386
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents 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.. .