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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 is found in almond. Bromine is a chemical element with the symbol Br, an atomic number of 35, and an atomic mass of 79.904. [Wikipedida
Structure
Data?1563862125
Synonyms
ValueSource
Br2ChEBI
BromChEBI
Bromine atomHMDB
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
DescriptionThis compound 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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-0900000000-910b678335ae6fededb9JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-bceda49410b6a9adda52JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0900000000-bceda49410b6a9adda52JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0900000000-bceda49410b6a9adda52JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-ced64dc3e7ac6514aa80JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0900000000-ced64dc3e7ac6514aa80JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-0900000000-ced64dc3e7ac6514aa80JSpectraViewer | MoNA
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
FoodDB 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.. .