1,3,5-Tribromo-2-(2,4-dibromophenoxy)benzene (CED0139582)

Record Information
Version1.0
Creation Date2016-05-26 02:20:50 UTC
Update Date2026-08-18 21:12:48 UTC
Accession NumberCHEM031039
Identification
Common Name1,3,5-Tribromo-2-(2,4-dibromophenoxy)benzene
ClassSmall Molecule
Description
1,3,5-Tribromo-2-(2,4-dibromophenoxy)benzene 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, 1,3,5-Tribromo-2-(2,4-dibromophenoxy)benzene is a heavy molecule. Its chemical formula is C12H5Br5O. This compound is present in a wide variety of plastics, including High-Density Polyethylene, Polypropylene, Polystyrene, High impact polystyrene, and Polyvinyl Chloride. It is also found in Polyethylene Terephthalate, Polyurethane, Acrylonitrile butadiene styrene, Polycarbonate, and Poly(methyl methacrylate). Regarding its environmental presence, it has been found in or released from one recorded source: indoor air, dust, and atmospheric transport. The recorded route of exposure for this substance is inhalation.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2,2',4,4',6-Brominated diphenyl etherChEBI
BDE 100ChEBI
BDE-100ChEBI
BDE100ChEBI
PBDE 100ChEBI
PBDE-100ChEBI
PBDE100ChEBI
Pentabrominated diphenyl ether 100ChEBI
2,2',3,4,4'-Pentabromodiphenyl etherMeSH
2,2',4,4',5-PentaBDEMeSH
2,2',4,4',5-Pentabromodiphenyl etherMeSH
2,2',4,4',6-Pentabromodiphenyl etherMeSH
DE 71MeSH
DE-71MeSH
PBDEMeSH
PBDE 85MeSH
PBDE 99MeSH
Pentabromodiphenyl etherMeSH
Pentabromodiphenyl ether (mixed isomers)MeSH
1,3,5-tribromo-2-(2,4-Dibromophenoxy)-benzeneHMDB
2,2',4,4',6-PentaBDEHMDB
1,3,5-Tribromo-2-(2,4-dibromophenoxy)benzeneChEBI
Chemical FormulaC12H5Br5O
Average Molecular Mass564.688 g/mol
Monoisotopic Mass559.626 g/mol
CAS Registry Number189084-64-8
IUPAC Name1,3,5-tribromo-2-(2,4-dibromophenoxy)benzene
Traditional Name1,3,5-tribromo-2-(2,4-dibromophenoxy)benzene
SMILESBrC1=CC=C(OC2=C(Br)C=C(Br)C=C2Br)C(Br)=C1
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
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
logP6.69ALOGPS
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
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-03xr-1667980000-20be92d9e5b900fed69dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-0000090000-b482531ea9e6db55f2e9Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-0000090000-b482531ea9e6db55f2e9Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-0100190000-f3561912c4009aa54a9eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-0000090000-31ef47161624be53e3a1Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-0000090000-592b8d50ea777ab8792eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0zi0-0109780000-0aa7c39428d73deca989Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-0000090000-a36382b147d8b58ad72dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-0000090000-a36382b147d8b58ad72dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0r00-0029880000-78ab02bdb1b6e88b39e9Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-0000090000-fe5c3ca47b88f93a58cfNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-0000090000-fe5c3ca47b88f93a58cfNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0zfr-2009070000-9dad7464a1838c419332Not 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
3308.0Log mg/kg[1900:5900]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)4501.63
Click to view 3D structureComplement factor DP32038Rattus norvegicusPredicted (SEA)38.6911
Receptor tyrosine-protein kinase erbB-2 structureClick to view 3D structureReceptor tyrosine-protein kinase erbB-2P04626HumansPredicted (SEA)3679.54
Tyrosine-protein kinase Lck structureClick to view 3D structureTyrosine-protein kinase LckP06239HumansPredicted (SEA)5094.84
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)2553.69
Mitogen-activated protein kinase 1 structureClick to view 3D structureMitogen-activated protein kinase 1P28482HumansPredicted (SEA)4425.65
Click to view 3D structureUnconventional myosin-VaQ02440Gallus gallusPredicted (SEA)0.934191
Click to view 3D structureMyosin light chain kinase 2, skeletal/cardiac muscleP07313Oryctolagus cuniculusPredicted (SEA)0.934191
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP28223HumansPredicted (SEA)4373.65
Aurora kinase A structureClick to view 3D structureAurora kinase AO14965HumansPredicted (SEA)4757.6
Casein kinase I isoform alpha structureClick to view 3D structureCasein kinase I isoform alphaP48729HumansPredicted (SEA)4511.67
Serine/threonine-protein kinase D3 structureClick to view 3D structureSerine/threonine-protein kinase D3O94806HumansPredicted (SEA)4435.15
Serine/threonine-protein kinase Chk1 structureClick to view 3D structureSerine/threonine-protein kinase Chk1O14757HumansPredicted (SEA)4844.17
Dual specificity protein kinase CLK4 structureClick to view 3D structureDual specificity protein kinase CLK4Q9HAZ1HumansPredicted (SEA)4650.25
Cyclin-dependent kinase 5 structureClick to view 3D structureCyclin-dependent kinase 5Q00535HumansPredicted (SEA)4715.56
Serine/threonine-protein kinase Nek2 structureClick to view 3D structureSerine/threonine-protein kinase Nek2P51955HumansPredicted (SEA)4528.02
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)2398.69
Insulin-like growth factor 1 receptor structureClick to view 3D structureInsulin-like growth factor 1 receptorP08069HumansPredicted (SEA)4761.26
Vascular endothelial growth factor receptor 2 structureClick to view 3D structureVascular endothelial growth factor receptor 2P35968HumansPredicted (SEA)5723.24
Vascular endothelial growth factor receptor 3 structureClick to view 3D structureVascular endothelial growth factor receptor 3P35916HumansPredicted (SEA)4590.77
5-hydroxytryptamine receptor 2C structureClick to view 3D structure5-hydroxytryptamine receptor 2CP08909RatPredicted (SEA)1838.49
Tyrosine-protein kinase receptor TYRO3 structureClick to view 3D structureTyrosine-protein kinase receptor TYRO3Q06418HumansPredicted (SEA)4540.09
Proto-oncogene tyrosine-protein kinase Src structureClick to view 3D structureProto-oncogene tyrosine-protein kinase SrcP12931HumansPredicted (SEA)5470.85
Death-associated protein kinase 3 structureClick to view 3D structureDeath-associated protein kinase 3O43293HumansPredicted (SEA)4561.89
Focal adhesion kinase 1 structureClick to view 3D structureFocal adhesion kinase 1Q05397HumansPredicted (SEA)4751.29
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0037532
FooDB IDFDB016614
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID135795
ChEBI ID138065
PubChem Compound ID154083
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=16507514
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=21390402
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=22884212
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=23302053
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=25629761
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=26906616
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=27068391
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=27234317
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=28395225
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=28557710
11. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.