Record Information
Version1.0
Creation Date2016-05-19 02:47:24 UTC
Update Date2016-11-09 01:13:48 UTC
Accession NumberCHEM008520
Identification
Common NameAromatic bromide (generic)
ClassSmall Molecule
Description
Contaminant Sources
  • HMDB Contaminants - Urine
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
BR(-)ChEBI
BROMIDE ionChEBI
Bromine anionChEBI
BromidesMeSH
Bromine ionHMDB
Chemical FormulaBr
Average Molecular Mass79.904 g/mol
Monoisotopic Mass78.918 g/mol
CAS Registry NumberP-09-0259
IUPAC Namebromide
Traditional Namebromide
SMILES[Br-]
InChI IdentifierInChI=1S/BrH/h1H/p-1
InChI KeyCPELXLSAUQHCOX-UHFFFAOYSA-M
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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-9000000000-9a9766f03abaa60ab661Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-9000000000-9a9766f03abaa60ab661Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9000000000-9a9766f03abaa60ab661Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-9000000000-6c7d6016a9d527bae788Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-6c7d6016a9d527bae788Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-6c7d6016a9d527bae788Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-9000000000-abb69a363cc923ebb9e1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-abb69a363cc923ebb9e1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-abb69a363cc923ebb9e1Spectrum
MSMass Spectrum (Electron Ionization)splash10-03di-1900000000-7a2f3d28680a6f34d0e5Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0002500
FooDB IDFDB023017
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDBR-
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkBromide
Chemspider ID254
ChEBI ID15858
PubChem Compound ID259
Kegg Compound IDC01324
YMDB IDNot Available
ECMDB IDM2MDB005922
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Baker DH: Iodine toxicity and its amelioration. Exp Biol Med (Maywood). 2004 Jun;229(6):473-8.
2. Pavelka S: Metabolism of bromide and its interference with the metabolism of iodine. Physiol Res. 2004;53 Suppl 1:S81-90.
3. Brede C, Pedersen-Bjergaard S: State-of-the art of selective detection and identification of I-, Br-, Cl-, and F-containing compounds in gas chromatography and liquid chromatography. J Chromatogr A. 2004 Sep 24;1050(1):45-62.
4. Cuenca RE, Pories WJ, Bray J: Bromine levels in human serum, urine, hair. Short communication. Biol Trace Elem Res. 1988 Jul;16(2):151-4.
5. Kim HS, Yamada H, Tsuno H: The removal of estrogenic activity and control of brominated by-products during ozonation of secondary effluents. Water Res. 2007 Apr;41(7):1441-6. Epub 2007 Feb 20.