2,2',3,4,4'-Pentabromodiphenyl ether (BDE 85) (CED0013216)

Record Information
Version1.0
Creation Date2026-03-27 01:31:27 UTC
Update Date2026-08-18 21:12:49 UTC
Accession NumberCHEM056955
Identification
Common Name2,2',3,4,4'-Pentabromodiphenyl ether (BDE 85)
ClassSmall Molecule
Description
2,2',3,4,4'-Pentabromodiphenyl ether (BDE 85) belongs to the diphenylethers, a subclass of benzene and substituted derivatives within the organic compounds. With an average molecular weight of 564.69 g/mol, 2,2',3,4,4'-Pentabromodiphenyl ether (BDE 85) is a heavy molecule. This compound has the chemical formula C12H5Br5O1 and is classified as a benzenoid. It has been found in or released from indoor air as part of air, dust, and atmospheric transport. The recorded exposure route for this substance is inhalation.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,2,3-Tribromo-4-(2,4-dibromophenoxy)benzeneChEBI
2,2',3,4,4'-Penta-bdeChEBI
2,2',3,4,4'-Pentabromodiphenyl etherChEBI
BDE 85ChEBI
BDE-85ChEBI
PBDE 85ChEBI
PBDE-85ChEBI
PBDE 100MeSH
PBDEMeSH
2,2',4,4',5-PentaBDEMeSH
2,2',4,4',6-Pentabromodiphenyl etherMeSH
DE-71MeSH
PBDE 99MeSH
Pentabromodiphenyl etherMeSH
2,2',4,4',5-Pentabromodiphenyl etherMeSH
DE 71MeSH
Pentabromodiphenyl ether (mixed isomers)MeSH
Chemical FormulaC12H5Br5O1
Average Molecular Mass564.691 g/mol
Monoisotopic Mass559.626 g/mol
CAS Registry Number182346-21-0
IUPAC Name1,2,3-tribromo-4-(2,4-dibromophenoxy)benzene
Traditional Name1,2,3-tribromo-4-(2,4-dibromophenoxy)benzene
SMILESBrC1=CC=C(OC2=C(Br)C(Br)=C(Br)C=C2)C(Br)=C1
InChI IdentifierInChI=1S/C12H5Br5O/c13-6-1-3-9(8(15)5-6)18-10-4-2-7(14)11(16)12(10)17/h1-5H
InChI KeyDMLQSUZPTTUUDP-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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0001 g/LALOGPS
logP6.7ALOGPS
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
Polarizability35.13 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-0000090000-e523868f2330a1473168Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-0000090000-d8d20b67ccfdd113f45cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-02t9-0970180000-0dae943ac277f0e51bbdNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-0000090000-e7c4d833e6af7caa7b40Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-0000090000-1c20c5d9873045fbcff1Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-1029-0059580000-1a2b70ea276296160fd5Not AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
3390.0Log mg/kg[1900:6000]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
19Indoor airAir, dust & atmospheric transportNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Epidermal growth factor receptor structureClick to view 3D structureEpidermal growth factor receptorP00533HumansPredicted (SEA)5478.25
Receptor tyrosine-protein kinase erbB-2 structureClick to view 3D structureReceptor tyrosine-protein kinase erbB-2P04626HumansPredicted (SEA)4643.47
Click to view 3D structureComplement factor DP32038Rattus norvegicusPredicted (SEA)58.5426
Aurora kinase A structureClick to view 3D structureAurora kinase AO14965HumansPredicted (SEA)5199.86
Vascular endothelial growth factor receptor 2 structureClick to view 3D structureVascular endothelial growth factor receptor 2P35968HumansPredicted (SEA)6142.15
Click to view 3D structureUnconventional myosin-VaQ02440Gallus gallusPredicted (SEA)1.40129
Click to view 3D structureMyosin light chain kinase 2, skeletal/cardiac muscleP07313Oryctolagus cuniculusPredicted (SEA)1.40129
Proto-oncogene tyrosine-protein kinase Src structureClick to view 3D structureProto-oncogene tyrosine-protein kinase SrcP12931HumansPredicted (SEA)5812.92
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP28223HumansPredicted (SEA)5329.95
Focal adhesion kinase 1 structureClick to view 3D structureFocal adhesion kinase 1Q05397HumansPredicted (SEA)5150.58
Aurora kinase B structureClick to view 3D structureAurora kinase BQ96GD4HumansPredicted (SEA)5802.8
Vascular endothelial growth factor receptor 3 structureClick to view 3D structureVascular endothelial growth factor receptor 3P35916HumansPredicted (SEA)5251.48
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)3539.03
Casein kinase I isoform alpha structureClick to view 3D structureCasein kinase I isoform alphaP48729HumansPredicted (SEA)5351.82
Serine/threonine-protein kinase D3 structureClick to view 3D structureSerine/threonine-protein kinase D3O94806HumansPredicted (SEA)5276.15
Serine/threonine-protein kinase Chk1 structureClick to view 3D structureSerine/threonine-protein kinase Chk1O14757HumansPredicted (SEA)5660.88
Dual specificity protein kinase CLK4 structureClick to view 3D structureDual specificity protein kinase CLK4Q9HAZ1HumansPredicted (SEA)5474.82
Cyclin-dependent kinase 5 structureClick to view 3D structureCyclin-dependent kinase 5Q00535HumansPredicted (SEA)5531.34
Serine/threonine-protein kinase Nek2 structureClick to view 3D structureSerine/threonine-protein kinase Nek2P51955HumansPredicted (SEA)5365.68
Insulin-like growth factor 1 receptor structureClick to view 3D structureInsulin-like growth factor 1 receptorP08069HumansPredicted (SEA)5569.49
Tyrosine-protein kinase Lck structureClick to view 3D structureTyrosine-protein kinase LckP06239HumansPredicted (SEA)6322.6
Mitogen-activated protein kinase 1 structureClick to view 3D structureMitogen-activated protein kinase 1P28482HumansPredicted (SEA)5770.11
Hepatocyte growth factor receptor structureClick to view 3D structureHepatocyte growth factor receptorP08581HumansPredicted (SEA)5968.86
Receptor-type tyrosine-protein kinase FLT3 structureClick to view 3D structureReceptor-type tyrosine-protein kinase FLT3P36888HumansPredicted (SEA)6247.01
Tyrosine-protein kinase receptor TYRO3 structureClick to view 3D structureTyrosine-protein kinase receptor TYRO3Q06418HumansPredicted (SEA)5356.26
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI ID138064
PubChem Compound ID177368
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=18762292
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=21772022
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=26785211
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=26942685
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=28013469