2,3,3',4,4',5,6-Heptabromodiphenyl Ether
PubChem CID
12110099
Structure
Molecular Formula
Synonyms
- 2,3,3',4,4',5,6-Heptabromodiphenyl ether
- 189084-68-2
- UNII-5HLW0A5E2Y
- 5HLW0A5E2Y
- 2,3,3',4,4,',5,6-Heptabromodiphenyl ether
Molecular Weight
722.5 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
- Create:2007-02-07
- Modify:2025-01-25
Chemical Structure Depiction
1,2,3,4,5-pentabromo-6-(3,4-dibromophenoxy)benzene
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)
InChI=1S/C12H3Br7O/c13-5-2-1-4(3-6(5)14)20-12-10(18)8(16)7(15)9(17)11(12)19/h1-3H
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
OUEYHQIMJGHOQN-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
C1=CC(=C(C=C1OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br)Br)Br
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C12H3Br7O
Computed by PubChem 2.2 (PubChem release 2024.11.20)
- 2,3,3',4,4',5,6-Heptabromodiphenyl ether
- 189084-68-2
- UNII-5HLW0A5E2Y
- 5HLW0A5E2Y
- 2,3,3',4,4,',5,6-Heptabromodiphenyl ether
- PBDE Congener No. 190
- PBDE 190
- DTXSID80872267
- Benzene, 1,2,3,4,5-pentabromo-6-(3,4-dibromophenoxy)-
- 1,2,3,4,5-PENTABROMO-6-(3,4-DIBROMOPHENOXY)BENZENE
- Benzene, pentabromo(3,4-dibromophenoxy)-
- C12H3Br7O
- DTXCID70819868
- AKOS028108842
- 2,3,3,4,4,5,6-Heptabromodiphenyl ether
- NS00074015
- Q27262209
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
722.5 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
8.3
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
721.44060 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
715.44675 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
9.2 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
20
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
315
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
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)
190.4 Ų [M-Br+O]-
S50 | CCSCOMPEND | The Unified Collision Cross Section (CCS) Compendium | DOI:10.5281/zenodo.2658162
NIST Number
376360
Library
Main library
Total Peaks
246
m/z Top Peak
562
m/z 2nd Highest
564
m/z 3rd Highest
560
Thumbnail
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Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- 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/4.0/2,3,3′,4,4′,5,6-Heptabromodiphenyl etherhttps://commonchemistry.cas.org/detail?cas_rn=189084-68-2
- ChemIDplus2,3,3',4,4',5,6-Heptabromodiphenyl etherhttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0189084682ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSTox2,3,3',4,4',5,6-Heptabromodiphenyl Etherhttps://comptox.epa.gov/dashboard/DTXSID80872267CompTox 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#linking2,3,3',4,4',5,6-HEPTABROMODIPHENYL ETHERhttps://gsrs.ncats.nih.gov/ginas/app/beta/substances/5HLW0A5E2Y
- Japan Chemical Substance Dictionary (Nikkaji)
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-law2,3,3',4,4',5,6-Heptabromodiphenyl etherhttp://www.nist.gov/srd/nist1a.cfm
- NORMAN Suspect List ExchangeLICENSEData: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0https://creativecommons.org/licenses/by/4.0/2,3,3',4,4',5,6-Heptabromodiphenyl etherNORMAN Suspect List Exchange Classificationhttps://www.norman-network.com/nds/SLE/
- SpectraBase1,2,3,4,5-pentabromo-6-(3,4-dibromophenoxy)benzenehttps://spectrabase.com/spectrum/JB8nUCJ4Iin
- Springer Nature
- SpringerMaterials
- Wikidata2,3,3',4,4',5,6-heptabromodiphenyl etherhttps://www.wikidata.org/wiki/Q27262209
- PubChem
- EPA Substance Registry ServicesEPA SRS List Classificationhttps://sor.epa.gov/sor_internet/registry/substreg/LandingPage.do
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
CONTENTS