Record Information
Version1.0
Creation date2011-09-21 00:23:19 UTC
Update date2018-05-28 18:34:52 UTC
Primary IDFDB023017
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameBromide
DescriptionBromine is a brown or red liquid with a characteristic odor. Bromine is mainly used in the manufacture of dyes, inks, flame retardants, pharmaceuticals and chemical warfare agents. Occupational exposure to bromine may occur during the production and the application of bromine compounds and during other industrial activities. This compound is adsorbed into the human body through the respiratory tract, skin (occupational exposure) and alimentary tract (general population). Physiologically, bromine exists as an ion in the body. Slight eye irritation occurs as a consequence of chronic exposure to bromine vapors at concentration of 1 mg/m3. Higher concentrations increase this effect and cause nasal and skin irritation. Many years' observations have shown that during occupational exposure to bromine vapors at concentrations of up to 0.7 mg/m3 (0.1 ppm), there are no observed adverse effects. From cytotoxicity and mutagenicity assays, it is known that brominated organic compounds are more toxic than chlorinated organic compounds. However, only a limited number of brominated organic compounds have been regulated. (PMID: 17316744) [HMDB]
CAS Number7726-95-6
Structure
Thumb
Synonyms
SynonymSource
BR(-)ChEBI
BROMIDE ionChEBI
Bromine anionChEBI
BromidesMeSH
Bromine ionHMDB
Br-manual
Br(-)ChEBI
Bromide anionmanual
Bromide ionmanual
Predicted Properties
PropertyValueSource
logP0.8ChemAxon
pKa (Strongest Acidic)-8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity8.6 m³·mol⁻¹ChemAxon
Polarizability3.36 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaBr
IUPAC namebromide
InChI IdentifierInChI=1S/BrH/h1H/p-1
InChI KeyCPELXLSAUQHCOX-UHFFFAOYSA-M
Isomeric SMILES[Br-]
Average Molecular Weight79.904
Monoisotopic Molecular Weight78.918337647
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:

Biological location:

Role

Environmental role:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-03di-1900000000-7a2f3d28680a6f34d0e52015-03-01View Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-9000000000-9a9766f03abaa60ab6612016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-9000000000-9a9766f03abaa60ab6612016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9000000000-9a9766f03abaa60ab6612016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-9000000000-6c7d6016a9d527bae7882016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-6c7d6016a9d527bae7882016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-6c7d6016a9d527bae7882016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-9000000000-abb69a363cc923ebb9e12021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-abb69a363cc923ebb9e12021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-abb69a363cc923ebb9e12021-09-25View Spectrum
NMR
TypeDescriptionView
ChemSpider ID254
ChEMBL IDCHEMBL11685
KEGG Compound IDC01324
Pubchem Compound ID259
Pubchem Substance IDNot Available
ChEBI ID15858
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB02500
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDBR
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDBromide
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
Enzymes
NameGene NameUniProt ID
Glutathione S-transferase Mu 3GSTM3P21266
Glutathione S-transferase omega-1GSTO1P78417
Glutathione S-transferase A2GSTA2P09210
Glutathione S-transferase PGSTP1P09211
Glutathione S-transferase Mu 2GSTM2P28161
Glutathione S-transferase Mu 1GSTM1P09488
Glutathione S-transferase kappa 1GSTK1Q9Y2Q3
Microsomal glutathione S-transferase 3MGST3O14880
Glutathione S-transferase A1GSTA1P08263
Microsomal glutathione S-transferase 1MGST1P10620
Glutathione S-transferase Mu 4GSTM4Q03013
Glutathione S-transferase Mu 5GSTM5P46439
Microsomal glutathione S-transferase 2MGST2Q99735
Glutathione S-transferase A5GSTA5Q7RTV2
Glutathione S-transferase A3GSTA3Q16772
Glutathione S-transferase A4GSTA4O15217
Glutathione S-transferase omega-2GSTO2Q9H4Y5
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference