Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2013-05-17 00:54:28 UTC |
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Update Date | 2022-03-07 03:17:43 UTC |
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HMDB ID | HMDB0060334 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 1,2-Dibromoethane |
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Description | 1,2-Dibromoethane, also known as ethylene dibromide or DBE, belongs to the class of organic compounds known as organobromides. Organobromides are compounds containing a chemical bond between a carbon atom and a bromine atom. 1,2-Dibromoethane is possibly neutral. Trace amounts of 1,2-dibromoethane occur naturally in the ocean, where it is formed probably by algae and kelp. 1,2-Dibromoethane is formally rated as a probable carcinogen (by IARC 2A) and is also a potentially toxic compound. Breathing high levels may cause depression and collapse. 1,2-Dibromoethane is rapidly absorbed by ingestion, inhalation, and dermal routes, then distributed mainly to the kidneys, liver, and spleen. It can be metabolized by either the cytochrome P-450 system or the glutathione S-transferase system. These metabolites may be further broken down and excreted in the urine. The metabolite 2-bromoacetaldehyde produces liver damage by binding to cellular proteins. Long term exposure can result in liver, kidney, and reproductive system damage. 1,2-Dibromoethane is also known to have adverse effects on the brain. S-(2-bromoethyl)glutathione, another metabolite, exerts genotoxic and carcinogenic effects by binding to DNA. |
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Structure | InChI=1S/C2H4Br2/c3-1-2-4/h1-2H2 |
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Synonyms | Value | Source |
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alpha,beta-Dibromoethane | ChEBI | alpha,Omega-dibromoethane | ChEBI | DBE | ChEBI | EDB | ChEBI | Ethylene bromide | ChEBI | Ethylene dibromide | ChEBI | Sym-dibromoethane | ChEBI | a,b-Dibromoethane | Generator | Α,β-dibromoethane | Generator | a,Omega-dibromoethane | Generator | Α,omega-dibromoethane | Generator | Bromide, ethylene | HMDB | Dibromide, ethylene | HMDB | Dibromides, ethylene | HMDB | Dowfume W 85 | HMDB | Dowfume w85 | HMDB | Ethylene dibromides | HMDB | 1,2 Dibromoethane | HMDB | Sym dibromoethane | HMDB | Carboxylic acid | Generator | Carboxylic acid | Generator |
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Chemical Formula | C2H4Br2 |
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Average Molecular Weight | 187.861 |
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Monoisotopic Molecular Weight | 185.867975422 |
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IUPAC Name | 1,2-dibromoethane |
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Traditional Name | dibromoethane |
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CAS Registry Number | Not Available |
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SMILES | BrCCBr |
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InChI Identifier | InChI=1S/C2H4Br2/c3-1-2-4/h1-2H2 |
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InChI Key | PAAZPARNPHGIKF-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as organobromides. Organobromides are compounds containing a chemical bond between a carbon atom and a bromine atom. |
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Kingdom | Organic compounds |
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Super Class | Organohalogen compounds |
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Class | Organobromides |
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Sub Class | Not Available |
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Direct Parent | Organobromides |
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Alternative Parents | |
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Substituents | - Hydrocarbon derivative
- Organobromide
- Alkyl halide
- Alkyl bromide
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | |
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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 | 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 IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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1,2-Dibromoethane | BrCCBr | 1219.0 | Standard polar | 33892256 | 1,2-Dibromoethane | BrCCBr | 778.5 | Standard non polar | 33892256 | 1,2-Dibromoethane | BrCCBr | 819.4 | Semi standard non polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Experimental GC-MS | GC-MS Spectrum - 1,2-Dibromoethane EI-B (Non-derivatized) | splash10-0a4i-0900000000-2ee3f4bc49d4cb3289c7 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 1,2-Dibromoethane EI-B (Non-derivatized) | splash10-0a6r-5900000000-0f8e5929b65c18ffe174 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 1,2-Dibromoethane EI-B (Non-derivatized) | splash10-0a4i-0900000000-2ee3f4bc49d4cb3289c7 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 1,2-Dibromoethane EI-B (Non-derivatized) | splash10-0a6r-5900000000-0f8e5929b65c18ffe174 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,2-Dibromoethane GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4r-3900000000-703ca88896dc7f353fc6 | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,2-Dibromoethane GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,2-Dibromoethane GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | MS | Mass Spectrum (Electron Ionization) | splash10-0a6r-7900000000-505389611033d5f531b3 | 2014-09-20 | Not Available | 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 - 1,2-Dibromoethane 10V, Positive-QTOF | splash10-000i-0900000000-9059cc10a7a8eb687fac | 2015-09-15 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Dibromoethane 20V, Positive-QTOF | splash10-000i-0900000000-ee5e7d28ff43cd849c39 | 2015-09-15 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Dibromoethane 40V, Positive-QTOF | splash10-0a4i-0900000000-2578b34097bd653c4d1b | 2015-09-15 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Dibromoethane 10V, Negative-QTOF | splash10-001i-0900000000-51a6eb4c9e7aa0216f9b | 2015-09-15 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Dibromoethane 20V, Negative-QTOF | splash10-001i-0900000000-541ce06a61a5a4e27f0a | 2015-09-15 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Dibromoethane 40V, Negative-QTOF | splash10-0udi-0900000000-c16dec5f28cf43cf1857 | 2015-09-15 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum |
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