Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:47:53 UTC
Update Date2022-03-07 02:55:23 UTC
HMDB IDHMDB0037546
Secondary Accession Numbers
  • HMDB37546
Metabolite Identification
Common Name2,2',3,4,4',5',6-Heptabromodiphenyl ether
Description2,2',3,4,4',5',6-Heptabromodiphenyl ether, also known as BDE 183, 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 very few articles have been published on 2,2',3,4,4',5',6-Heptabromodiphenyl ether.
Structure
Data?1563863048
Synonyms
ValueSource
1,2,3,5-Tetrabromo-4-(2,4,5-tribromophenoxy)-benzeneKegg
BDE 183Kegg
1,2,3,5-tetrabromo-4-(2,4,5-Tribromophenoxy)benzeneHMDB
PBDE 183HMDB
BDE-183MeSH
2,2',3,4,4',5',6-HeptaBDEMeSH
Chemical FormulaC12H3Br7O
Average Molecular Weight722.48
Monoisotopic Molecular Weight715.446753247
IUPAC Name1,2,3,5-tetrabromo-4-(2,4,5-tribromophenoxy)benzene
Traditional Name1,2,3,5-tetrabromo-4-(2,4,5-tribromophenoxy)benzene
CAS Registry Number207122-16-5
SMILES
BrC1=CC(Br)=C(OC2=CC(Br)=C(Br)C=C2Br)C(Br)=C1Br
InChI Identifier
InChI=1S/C12H3Br7O/c13-4-1-6(15)9(3-5(4)14)20-12-8(17)2-7(16)10(18)11(12)19/h1-3H
InChI KeyILPSCQCLBHQUEM-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
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
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility6.1e-05 g/LALOGPS
logP7.19ALOGPS
logP8.85ChemAxon
logS-7.1ALOGPS
pKa (Strongest Basic)-9.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity105.66 m³·mol⁻¹ChemAxon
Polarizability41.63 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
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]+168.76230932474
DeepCCS[M-H]-166.40430932474
DeepCCS[M-2H]-199.2930932474
DeepCCS[M+Na]+174.85530932474
AllCCS[M+H]+188.532859911
AllCCS[M+H-H2O]+187.432859911
AllCCS[M+NH4]+189.632859911
AllCCS[M+Na]+189.932859911
AllCCS[M-H]-83.132859911
AllCCS[M+Na-2H]-83.532859911
AllCCS[M+HCOO]-84.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,2',3,4,4',5',6-Heptabromodiphenyl etherBrC1=CC(Br)=C(OC2=CC(Br)=C(Br)C=C2Br)C(Br)=C1Br3890.1Standard polar33892256
2,2',3,4,4',5',6-Heptabromodiphenyl etherBrC1=CC(Br)=C(OC2=CC(Br)=C(Br)C=C2Br)C(Br)=C1Br3176.5Standard non polar33892256
2,2',3,4,4',5',6-Heptabromodiphenyl etherBrC1=CC(Br)=C(OC2=CC(Br)=C(Br)C=C2Br)C(Br)=C1Br3390.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,2',3,4,4',5',6-Heptabromodiphenyl ether GC-MS (Non-derivatized) - 70eV, Positivesplash10-010r-0206319700-60b4586236cdc4012a7b2017-11-06Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',3,4,4',5',6-Heptabromodiphenyl ether 10V, Positive-QTOFsplash10-014i-0000000900-8fcd2989777bc59280662016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',3,4,4',5',6-Heptabromodiphenyl ether 20V, Positive-QTOFsplash10-014i-0000000900-5831607814fa4e7d39bb2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',3,4,4',5',6-Heptabromodiphenyl ether 40V, Positive-QTOFsplash10-014i-0000000900-1e2decf700f1e4366a2f2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',3,4,4',5',6-Heptabromodiphenyl ether 10V, Negative-QTOFsplash10-03di-0000000900-9e98a852d8ff56db2a832016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',3,4,4',5',6-Heptabromodiphenyl ether 20V, Negative-QTOFsplash10-03di-0000000900-7497006d2244a98c4d7a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',3,4,4',5',6-Heptabromodiphenyl ether 40V, Negative-QTOFsplash10-03di-0000101900-df5d98202ca92718da822016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',3,4,4',5',6-Heptabromodiphenyl ether 10V, Negative-QTOFsplash10-03di-0000000900-d576656aa44693ad60682021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',3,4,4',5',6-Heptabromodiphenyl ether 20V, Negative-QTOFsplash10-03di-0000000900-d576656aa44693ad60682021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',3,4,4',5',6-Heptabromodiphenyl ether 40V, Negative-QTOFsplash10-03fr-0000500900-618669ef9482ae8f96702021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',3,4,4',5',6-Heptabromodiphenyl ether 10V, Positive-QTOFsplash10-014i-0000000900-cfef7f1ebcb788c380692021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',3,4,4',5',6-Heptabromodiphenyl ether 20V, Positive-QTOFsplash10-014i-0000000900-cfef7f1ebcb788c380692021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',3,4,4',5',6-Heptabromodiphenyl ether 40V, Positive-QTOFsplash10-02u0-0000136900-1c0d64c4200e8e1aec402021-09-25Wishart 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 IDFDB016628
KNApSAcK IDNot Available
Chemspider ID21170701
KEGG Compound IDC18140
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15509899
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.. .