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 22:46:18 UTC |
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Update Date | 2022-03-07 02:55:22 UTC |
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HMDB ID | HMDB0037520 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Tetrabromodiphenyl ethers |
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Description | Tetrabromodiphenyl ethers 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 Tetrabromodiphenyl ethers. |
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Structure | BrC1=CC=C(OC2=C(Br)C(Br)=C(Br)C=C2)C=C1 InChI=1S/C12H6Br4O/c13-7-1-3-8(4-2-7)17-10-6-5-9(14)11(15)12(10)16/h1-6H |
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Synonyms | Value | Source |
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Benzene, 1,1'-oxybis-, tetrabromo deriv | HMDB | Benzene, 1,1'-oxybis-, tetrabromo deriv. | HMDB | Diphenyl ether, tetrabromo derivative | HMDB | Tetrabromobiphenyl ether | HMDB | Tetrabromodiphenyl ether | HMDB | Tetrabromodiphenyl oxide | HMDB | Toluene, dibromo derivative | HMDB |
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Chemical Formula | C12H6Br4O |
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Average Molecular Weight | 485.791 |
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Monoisotopic Molecular Weight | 481.715215402 |
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IUPAC Name | 1,2,3-tribromo-4-(4-bromophenoxy)benzene |
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Traditional Name | 1,2,3-tribromo-4-(4-bromophenoxy)benzene |
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CAS Registry Number | Not Available |
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SMILES | BrC1=CC=C(OC2=C(Br)C(Br)=C(Br)C=C2)C=C1 |
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InChI Identifier | InChI=1S/C12H6Br4O/c13-7-1-3-8(4-2-7)17-10-6-5-9(14)11(15)12(10)16/h1-6H |
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InChI Key | ARERIMFZYPFJAV-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 | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | 6.05 | 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 - Tetrabromodiphenyl ethers GC-MS (Non-derivatized) - 70eV, Positive | splash10-0f7c-0724900000-ee9901f34a97dabd6ce3 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Tetrabromodiphenyl ethers GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Tetrabromodiphenyl ethers GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | 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 - Tetrabromodiphenyl ethers 10V, Positive-QTOF | splash10-001i-0000900000-60215ad820ac78f59e4e | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tetrabromodiphenyl ethers 20V, Positive-QTOF | splash10-001i-0000900000-6bbcbe2ee73b31103478 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tetrabromodiphenyl ethers 40V, Positive-QTOF | splash10-0006-1901200000-7ec7e8e04bbba1b1272a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tetrabromodiphenyl ethers 10V, Negative-QTOF | splash10-001i-0000900000-096207bf1deeb10d8af6 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tetrabromodiphenyl ethers 20V, Negative-QTOF | splash10-001i-0000900000-47e28c6d2230057d165a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tetrabromodiphenyl ethers 40V, Negative-QTOF | splash10-002f-0905300000-93976c4d89879465f848 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tetrabromodiphenyl ethers 10V, Negative-QTOF | splash10-001i-0000900000-6a84f0829b1c8e950481 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tetrabromodiphenyl ethers 20V, Negative-QTOF | splash10-001i-0001900000-ab81a041c13da9d3c60b | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tetrabromodiphenyl ethers 40V, Negative-QTOF | splash10-0udi-0009000000-0fdb35bab096e77f874e | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tetrabromodiphenyl ethers 10V, Positive-QTOF | splash10-001i-0000900000-cf061a72daf38efad675 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tetrabromodiphenyl ethers 20V, Positive-QTOF | splash10-001i-0000900000-cf061a72daf38efad675 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tetrabromodiphenyl ethers 40V, Positive-QTOF | splash10-001i-0005900000-f5ea12771d590a61419f | 2021-09-24 | Wishart Lab | View Spectrum |
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