Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 22:47:00 UTC |
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Update Date | 2022-03-07 02:55:22 UTC |
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HMDB ID | HMDB0037532 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 1,3,5-Tribromo-2-(2,4-dibromophenoxy)benzene |
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Description | 1,3,5-Tribromo-2-(2,4-dibromophenoxy)benzene, also known as pbde 100 or 2,2',3,4,4'-pentabromodiphenyl ether, 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 a significant number of articles have been published on 1,3,5-Tribromo-2-(2,4-dibromophenoxy)benzene. |
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Structure | BrC1=CC=C(OC2=C(Br)C=C(Br)C=C2Br)C(Br)=C1 InChI=1S/C12H5Br5O/c13-6-1-2-11(8(15)3-6)18-12-9(16)4-7(14)5-10(12)17/h1-5H |
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Synonyms | Value | Source |
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2,2',4,4',6-Brominated diphenyl ether | ChEBI | BDE 100 | ChEBI | BDE-100 | ChEBI | BDE100 | ChEBI | PBDE 100 | ChEBI | PBDE-100 | ChEBI | PBDE100 | ChEBI | Pentabrominated diphenyl ether 100 | ChEBI | 2,2',3,4,4'-Pentabromodiphenyl ether | MeSH | 2,2',4,4',5-PentaBDE | MeSH | 2,2',4,4',5-Pentabromodiphenyl ether | MeSH | 2,2',4,4',6-Pentabromodiphenyl ether | MeSH | DE 71 | MeSH | DE-71 | MeSH | PBDE | MeSH | PBDE 85 | MeSH | PBDE 99 | MeSH | Pentabromodiphenyl ether | MeSH | Pentabromodiphenyl ether (mixed isomers) | MeSH | 1,3,5-tribromo-2-(2,4-Dibromophenoxy)-benzene | HMDB | 2,2',4,4',6-PentaBDE | HMDB | 1,3,5-Tribromo-2-(2,4-dibromophenoxy)benzene | ChEBI |
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Chemical Formula | C12H5Br5O |
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Average Molecular Weight | 564.688 |
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Monoisotopic Molecular Weight | 559.625728017 |
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IUPAC Name | 1,3,5-tribromo-2-(2,4-dibromophenoxy)benzene |
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Traditional Name | 1,3,5-tribromo-2-(2,4-dibromophenoxy)benzene |
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CAS Registry Number | 189084-64-8 |
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SMILES | BrC1=CC=C(OC2=C(Br)C=C(Br)C=C2Br)C(Br)=C1 |
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InChI Identifier | InChI=1S/C12H5Br5O/c13-6-1-2-11(8(15)3-6)18-12-9(16)4-7(14)5-10(12)17/h1-5H |
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InChI Key | NSKIRYMHNFTRLR-UHFFFAOYSA-N |
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Chemical Taxonomy |
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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. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Diphenylethers |
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Direct Parent | Bromodiphenyl ethers |
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Alternative Parents | |
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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
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 97 - 98 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - 1,3,5-Tribromo-2-(2,4-dibromophenoxy)benzene GC-MS (Non-derivatized) - 70eV, Positive | splash10-03xr-1667980000-20be92d9e5b900fed69d | 2017-09-01 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,3,5-Tribromo-2-(2,4-dibromophenoxy)benzene 10V, Positive-QTOF | splash10-03di-0000090000-b482531ea9e6db55f2e9 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,3,5-Tribromo-2-(2,4-dibromophenoxy)benzene 20V, Positive-QTOF | splash10-03di-0000090000-b482531ea9e6db55f2e9 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,3,5-Tribromo-2-(2,4-dibromophenoxy)benzene 40V, Positive-QTOF | splash10-03di-0100190000-f3561912c4009aa54a9e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,3,5-Tribromo-2-(2,4-dibromophenoxy)benzene 10V, Negative-QTOF | splash10-0a4i-0000090000-31ef47161624be53e3a1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,3,5-Tribromo-2-(2,4-dibromophenoxy)benzene 20V, Negative-QTOF | splash10-0a4i-0000090000-592b8d50ea777ab8792e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,3,5-Tribromo-2-(2,4-dibromophenoxy)benzene 40V, Negative-QTOF | splash10-0zi0-0109780000-0aa7c39428d73deca989 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,3,5-Tribromo-2-(2,4-dibromophenoxy)benzene 10V, Positive-QTOF | splash10-03di-0000090000-a36382b147d8b58ad72d | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,3,5-Tribromo-2-(2,4-dibromophenoxy)benzene 20V, Positive-QTOF | splash10-03di-0000090000-a36382b147d8b58ad72d | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,3,5-Tribromo-2-(2,4-dibromophenoxy)benzene 40V, Positive-QTOF | splash10-0r00-0029880000-78ab02bdb1b6e88b39e9 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,3,5-Tribromo-2-(2,4-dibromophenoxy)benzene 10V, Negative-QTOF | splash10-0a4i-0000090000-fe5c3ca47b88f93a58cf | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,3,5-Tribromo-2-(2,4-dibromophenoxy)benzene 20V, Negative-QTOF | splash10-0a4i-0000090000-fe5c3ca47b88f93a58cf | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,3,5-Tribromo-2-(2,4-dibromophenoxy)benzene 40V, Negative-QTOF | splash10-0zfr-2009070000-9dad7464a1838c419332 | 2021-09-22 | Wishart Lab | View Spectrum |
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