Record Information
Version1.0
Creation date2010-04-08 22:05:56 UTC
Update date2020-02-24 19:10:46 UTC
Primary IDFDB003765
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameBromine
DescriptionBromine, 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 horseradishes (Armoracia rusticana), mandarin orange (clementine, tangerine), and common peas (Pisum sativum). Bromine has also been detected, but not quantified in, several different foods, such as lettuces (Lactuca sativa), parsnips (Pastinaca sativa), common grapes (Vitis vinifera), blackcurrants (Ribes nigrum), and radishes (Raphanus sativus). 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.
CAS Number7726-95-6
Structure
Thumb
Synonyms
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
Chemical FormulaBr2
IUPAC namedibromane
InChI IdentifierInChI=1S/Br2/c1-2
InChI KeyGDTBXPJZTBHREO-UHFFFAOYSA-N
Isomeric SMILESBrBr
Average Molecular Weight159.808
Monoisotopic Molecular Weight157.836675294
Classification
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:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSBromine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4i-0900000000-910b678335ae6fededb9Spectrum
Predicted GC-MSBromine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-bceda49410b6a9adda522016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0900000000-bceda49410b6a9adda522016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0900000000-bceda49410b6a9adda522016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-ced64dc3e7ac6514aa802016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0900000000-ced64dc3e7ac6514aa802016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-0900000000-ced64dc3e7ac6514aa802016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-b2528baf7cbc365b89652021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0900000000-b2528baf7cbc365b89652021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0900000000-b2528baf7cbc365b89652021-09-22View Spectrum
NMRNot Available
ChemSpider ID22817
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID24408
Pubchem Substance IDNot Available
ChEBI ID22927
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31434
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDBROMINE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDBromine
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).