2,2',4,5'-Tetrabromodiphenyl Ether
PubChem CID
15509892
Structure
Molecular Formula
Synonyms
- 2,2',4,5'-Tetrabromodiphenyl ether
- 243982-82-3
- PBDE 49
- BDE 49
- UNII-D24364111Z
Molecular Weight
485.79 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2007-02-10
- Modify:2025-01-04
Description
2,2',4,5'-Tetrabromodiphenyl ether is an organobromine compound and an aromatic ether.
Chemical Structure Depiction
1,4-dibromo-2-(2,4-dibromophenoxy)benzene
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C12H6Br4O/c13-7-2-4-11(10(16)5-7)17-12-6-8(14)1-3-9(12)15/h1-6H
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
QWVDUBDYUPHNHY-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
C1=CC(=C(C=C1Br)Br)OC2=C(C=CC(=C2)Br)Br
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C12H6Br4O
Computed by PubChem 2.2 (PubChem release 2021.10.14)
- 2,2',4,5'-tetrabromodiphenyl ether
- BDE 49
- 2,2',4,5'-Tetrabromodiphenyl ether
- 243982-82-3
- PBDE 49
- BDE 49
- UNII-D24364111Z
- 1,4-dibromo-2-(2,4-dibromophenoxy)benzene
- D24364111Z
- DTXSID90873927
- Benzene, 1,4-dibromo-2-(2,4-dibromophenoxy)-
- BDE49
- Benzene, 1,4-dibromo-2-(2,4-dibromophenoxy)-; 1,4-Dibromo-2-(2,4-dibromophenoxy)benzene; 2,2',4,5'-Tetrabromodiphenyl ether; BDE 49; PBDE 49; 2,2',4,5'-TetraBDE
- PBDE No. 49
- SCHEMBL16678817
- CHEBI:81583
- DTXCID701012112
- 2,2a(2),4,5a(2)-Tetrabromodiphenyl ether
- NS00077136
- C18204
- J-015496
- Q27155473
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
485.79 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
6.2
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
485.71112 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
481.71522 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
9.2 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
17
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
251
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
169.4 Ų [M]+ [CCS Type: TIMS, Method: calibration with PAHs]
S116 | REFCCS | Collision Cross Section (CCS) Values from Literature | DOI:10.5281/zenodo.10932895
Polybrominated diphenyl ether
S120 | DUSTCT2024 | Substances from Second NORMAN Collaborative Dust Trial | DOI:10.5281/zenodo.13835254
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=QWVDUBDYUPHNHY-UHFFFAOYSA-N
- CAS Common ChemistryLICENSEThe data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc/4.0/
- ChemIDplus2,2',4,5'-Tetrabromodiphenyl etherhttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0243982823ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSTox2,2',4,5'-Tetrabromodiphenyl etherhttps://comptox.epa.gov/dashboard/DTXSID90873927CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- FDA Global Substance Registration System (GSRS)LICENSEUnless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.https://www.fda.gov/about-fda/about-website/website-policies#linking2,2',4,5'-TETRABROMODIPHENYL ETHERhttps://gsrs.ncats.nih.gov/ginas/app/beta/substances/D24364111Z
- ChEBI2,2',4,5'-Tetrabromodiphenyl etherhttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:81583
- Comparative Toxicogenomics Database (CTD)LICENSEIt is to be used only for research and educational purposes. Any reproduction or use for commercial purpose is prohibited without the prior express written permission of NC State University.http://ctdbase.org/about/legal.jsp2,2',4,5'-tetrabromodiphenyl etherhttps://ctdbase.org/detail.go?type=chem&acc=C572625
- Japan Chemical Substance Dictionary (Nikkaji)
- KEGGLICENSEAcademic users may freely use the KEGG website. Non-academic use of KEGG generally requires a commercial licensehttps://www.kegg.jp/kegg/legal.htmlEndocrine disrupting compoundshttp://www.genome.jp/kegg-bin/get_htext?br08006.keg
- NORMAN Suspect List ExchangeLICENSEData: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0https://creativecommons.org/licenses/by/4.0/2,2',4,5'-Tetrabromodiphenyl etherNORMAN Suspect List Exchange Classificationhttps://www.norman-network.com/nds/SLE/
- Springer Nature
- Wikidata2,2',4,5'-tetrabromodiphenyl etherhttps://www.wikidata.org/wiki/Q27155473
- PubChem
- Medical Subject Headings (MeSH)LICENSEWorks produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.https://www.nlm.nih.gov/copyright.html2,2',4,5'-tetrabromodiphenyl etherhttps://www.ncbi.nlm.nih.gov/mesh/67572625
- EPA Substance Registry ServicesEPA SRS List Classificationhttps://sor.epa.gov/sor_internet/registry/substreg/LandingPage.do
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 388301467https://pubchem.ncbi.nlm.nih.gov/substance/388301467
CONTENTS