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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:43:09 UTC
Update Date2019-07-23 06:08:45 UTC
HMDB IDHMDB0031434
Secondary Accession Numbers
  • HMDB31434
Metabolite Identification
Common NameBromine
DescriptionBromine, also known as brom or BR2, 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. Bromide compounds, especially potassium bromide, were frequently used as general sedatives in the 19th and early 20th century. The bromide ion is a central nervous system depressant and chronic exposure produces neuronal effects. Bromine is possibly neutral. Outside of the human body, Bromine is found, on average, in the highest concentration within a few different foods, such as brazil nuts, yellow bell peppers, and red bell peppers and in a lower concentration in cashew nuts, common hazelnuts, and pepper (c. annuum). Bromine has also been detected, but not quantified in, several different foods, such as lettuces, redcurrants, cloudberries, broccoli, and european plums. This could make bromine a potential biomarker for the consumption of these foods. Bromine is a potentially toxic compound. Symptoms include lacrimation, rhinorrhoea, eye irritation with mucous secretions from the oropharyngeal and upper airways, coughing, dyspnoea, choking, wheezing, epistaxis, and headache. Bromine is corrosive and toxic, with properties between those of chlorine and iodine.
Structure
Data?1563862125
Synonyms
ValueSource
Br2ChEBI
BromChEBI
Bromine atomHMDB
BromineChEBI
Bromine-79MeSH
Bromine 79MeSH
Chemical FormulaBr2
Average Molecular Weight159.808
Monoisotopic Molecular Weight157.836675294
IUPAC Namedibromane
Traditional NameBrom
CAS Registry NumberNot Available
SMILES
BrBr
InChI Identifier
InChI=1S/Br2/c1-2
InChI KeyGDTBXPJZTBHREO-UHFFFAOYSA-N
Chemical Taxonomy
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.
KingdomInorganic compounds
Super ClassHomogeneous non-metal compounds
ClassHomogeneous halogens
Sub ClassNot Available
Direct ParentHomogeneous halogens
Alternative ParentsNot Available
Substituents
  • Homogeneous halogen
Molecular FrameworkNot Available
External Descriptors
Ontology
Physiological effect

Health effect:

Disposition

Route of exposure:

Source:

Role

Environmental role:

Industrial application:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.38ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity17.47 m³·mol⁻¹ChemAxon
Polarizability6.64 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-0900000000-910b678335ae6fededb9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-bceda49410b6a9adda52Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0900000000-bceda49410b6a9adda52Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0900000000-bceda49410b6a9adda52Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-ced64dc3e7ac6514aa80Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0900000000-ced64dc3e7ac6514aa80Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-0900000000-ced64dc3e7ac6514aa80Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003765
KNApSAcK IDNot Available
Chemspider ID22817
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkBromine
METLIN IDNot Available
PubChem Compound24408
PDB IDNot Available
ChEBI ID29224
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. 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 ]
  2. 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 ]
  3. (). Duke, James A. (1992) Handbook of phytochemical constituents of GRAS herbs and other economic plants. Boca Raton, FL. CRC Press.. .