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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 17:43:09 UTC |
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Update Date | 2022-03-07 02:52:58 UTC |
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HMDB ID | HMDB0031434 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Bromine |
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Description | Bromine, also known as BR2 or brom, belongs to the class of inorganic compounds known as homogeneous halogens. These are inorganic non-metallic compounds in which the largest atom is a nobel gas. Bromine is found, on average, in the highest concentration within a few different foods, such as brazil nuts (Bertholletia excelsa), yellow bell peppers (Capsicum annuum), and red bell peppers (Capsicum annuum) and in a lower concentration in mugworts (Artemisia vulgaris), black walnuts (Juglans nigra), and wild carrots (Daucus carota). Bromine has also been detected, but not quantified in, several different foods, such as broccolis (Brassica oleracea var. italica), pears (Pyrus communis), apples (Malus pumila), bilberries (Vaccinium myrtillus), and common grapes (Vitis vinifera). This could make bromine a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Bromine. |
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Structure | |
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Synonyms | Value | Source |
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Br2 | ChEBI | Brom | ChEBI | Bromine atom | HMDB | Bromine | ChEBI | Bromine-79 | MeSH | Bromine 79 | MeSH |
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Chemical Formula | Br2 |
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Average Molecular Weight | 159.808 |
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Monoisotopic Molecular Weight | 157.836675294 |
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IUPAC Name | dibromane |
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Traditional Name | Brom |
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CAS Registry Number | Not Available |
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SMILES | BrBr |
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InChI Identifier | InChI=1S/Br2/c1-2 |
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InChI Key | GDTBXPJZTBHREO-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of inorganic compounds known as homogeneous halogens. These are inorganic non-metallic compounds in which the largest atom is a nobel gas. |
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Kingdom | Inorganic compounds |
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Super Class | Homogeneous non-metal compounds |
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Class | Homogeneous halogens |
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Sub Class | Not Available |
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Direct Parent | Homogeneous halogens |
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Alternative Parents | Not Available |
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Substituents | |
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Molecular Framework | Not Available |
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External Descriptors | |
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Ontology |
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Physiological effect | |
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Disposition | |
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Process | |
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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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Bromine | BrBr | 953.5 | Standard polar | 33892256 | Bromine | BrBr | 519.1 | Standard non polar | 33892256 | Bromine | BrBr | 520.9 | Semi standard non polar | 33892256 |
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Spectra |
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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 - Bromine GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-0900000000-910b678335ae6fededb9 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Bromine 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 - Bromine 10V, Positive-QTOF | splash10-0a4i-0900000000-bceda49410b6a9adda52 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bromine 20V, Positive-QTOF | splash10-0a4i-0900000000-bceda49410b6a9adda52 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bromine 40V, Positive-QTOF | splash10-0a4i-0900000000-bceda49410b6a9adda52 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bromine 10V, Negative-QTOF | splash10-0a4i-0900000000-ced64dc3e7ac6514aa80 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bromine 20V, Negative-QTOF | splash10-0a4i-0900000000-ced64dc3e7ac6514aa80 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bromine 40V, Negative-QTOF | splash10-0a4i-0900000000-ced64dc3e7ac6514aa80 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bromine 10V, Positive-QTOF | splash10-0a4i-0900000000-b2528baf7cbc365b8965 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bromine 20V, Positive-QTOF | splash10-0a4i-0900000000-b2528baf7cbc365b8965 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bromine 40V, Positive-QTOF | splash10-0a4i-0900000000-b2528baf7cbc365b8965 | 2021-09-22 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | Not Available |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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| Not Available |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB003765 |
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KNApSAcK ID | C00001509 |
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Chemspider ID | 22817 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Bromine |
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METLIN ID | Not Available |
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PubChem Compound | 24408 |
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PDB ID | Not Available |
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ChEBI ID | 29224 |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Download (PDF) |
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General References | - Lam KH, Gambari R, Yuen MC, Kan CW, Chan P, Xu L, Tang W, Chui CH, Cheng GY, Wong RS, Lau FY, Tong CS, Chan AK, Lai PB, Kok SH, Cheng CH, Chan AS, Tang JC: The preparation of 2,6-disubstituted pyridinyl phosphine oxides as novel anti-cancer agents. Bioorg Med Chem Lett. 2009 Apr 15;19(8):2266-9. doi: 10.1016/j.bmcl.2009.02.091. Epub 2009 Feb 27. [PubMed:19321340 ]
- Gregoriadis GC, Apostolidis NS, Romanos AN, Paradellis TP: Postoperative changes in serum bromine value. Surg Gynecol Obstet. 1985 Mar;160(3):243-9. [PubMed:3975796 ]
- (). Duke, James A. (1992) Handbook of phytochemical constituents of GRAS herbs and other economic plants. Boca Raton, FL. CRC Press.. .
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