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Record Information
Version4.0
StatusDetected and Quantified
Creation Date2006-05-22 14:17:55 UTC
Update Date2018-05-19 21:42:40 UTC
HMDB IDHMDB0002500
Secondary Accession Numbers
  • HMDB02500
Metabolite Identification
Common 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 ).
Structure
Thumb
Synonyms
ValueSource
BR(-)ChEBI
Bromine anionChEBI
Bromine ionHMDB
Chemical FormulaBr
Average Molecular Weight79.904
Monoisotopic Molecular Weight78.918337647
IUPAC Namebromide
Traditional Namebromide
CAS Registry Number7726-95-6
SMILES
[Br-]
InChI Identifier
InChI=1S/BrH/h1H/p-1
InChI KeyCPELXLSAUQHCOX-UHFFFAOYSA-M
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:

Biological location:

Role

Environmental role:

Biological role:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-7.25 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility35 mg/mL at 20 °CNot Available
LogPNot AvailableNot 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 FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-9000000000-9a9766f03abaa60ab661View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-9000000000-9a9766f03abaa60ab661View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9000000000-9a9766f03abaa60ab661View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-9000000000-6c7d6016a9d527bae788View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-6c7d6016a9d527bae788View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-6c7d6016a9d527bae788View in MoNA
MSMass Spectrum (Electron Ionization)splash10-03di-1900000000-7a2f3d28680a6f34d0e5View in MoNA
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen Locations
  • Blood
  • Cerebrospinal Fluid (CSF)
  • Urine
Tissue Location
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified43.3 (33.0-67.2) uMAdult (>18 years old)MaleNormal
    • Geigy Scientific ...
details
BloodDetected and Quantified50.6 (32.9-73.8) uMAdult (>18 years old)FemaleNormal
    • Geigy Scientific ...
details
BloodDetected and Quantified64.3 (42.8-93.2) uMAdult (>18 years old)FemaleNormal
    • Geigy Scientific ...
details
BloodDetected and Quantified50.0 +/- 12.0 uMAdult (>18 years old)BothNormal details
Cerebrospinal Fluid (CSF)Detected and Quantified29.0 (18.0-48.0) uMAdult (>18 years old)BothNormal
    • Geigy Scientific ...
details
UrineDetected and Quantified3.03 +/- 1.32 umol/mmol creatinineAdult (>18 years old)BothNormal
    • Geigy Scientific ...
details
UrineDetected and Quantified5.40 (2.44 - 7.03) umol/mmol creatinineAdult (>18 years old)BothNormal
    • Geigy Scientific ...
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB023017
KNApSAcK IDNot Available
Chemspider ID254
KEGG Compound IDC01324
BioCyc IDBR-
BiGG IDNot Available
Wikipedia LinkBromide
METLIN IDNot Available
PubChem Compound259
PDB IDBR
ChEBI ID15858
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Baker DH: Iodine toxicity and its amelioration. Exp Biol Med (Maywood). 2004 Jun;229(6):473-8. [PubMed:15169965 ]
  2. Pavelka S: Metabolism of bromide and its interference with the metabolism of iodine. Physiol Res. 2004;53 Suppl 1:S81-90. [PubMed:15119938 ]
  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. [PubMed:15503925 ]
  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. [PubMed:2484543 ]
  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. [PubMed:17316744 ]

Only showing the first 10 proteins. There are 19 proteins in total.

Enzymes

General function:
Involved in glutathione transferase activity
Specific function:
Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles.
Gene Name:
GSTM2
Uniprot ID:
P28161
Molecular weight:
25744.395
Reactions
1,2-Dibromoethane + Glutathione + Hydrogen Ion → Glutathione episulfonium ion + Bromidedetails
2-Bromoacetaldehyde + Glutathione → S-(Formylmethyl)glutathione + Bromidedetails
General function:
Involved in glutathione transferase activity
Specific function:
Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles.
Gene Name:
GSTM1
Uniprot ID:
P09488
Molecular weight:
25711.555
Reactions
1,2-Dibromoethane + Glutathione + Hydrogen Ion → Glutathione episulfonium ion + Bromidedetails
2-Bromoacetaldehyde + Glutathione → S-(Formylmethyl)glutathione + Bromidedetails
General function:
Involved in protein disulfide oxidoreductase activity
Specific function:
Significant glutathione conjugating activity is found only with the model substrate, 1-chloro-2,4-dinitrobenzene (CDNB).
Gene Name:
GSTK1
Uniprot ID:
Q9Y2Q3
Molecular weight:
31565.605
Reactions
1,2-Dibromoethane + Glutathione + Hydrogen Ion → Glutathione episulfonium ion + Bromidedetails
2-Bromoacetaldehyde + Glutathione → S-(Formylmethyl)glutathione + Bromidedetails
General function:
Involved in glutathione transferase activity
Specific function:
Also functions as a glutathione peroxidase.
Gene Name:
MGST3
Uniprot ID:
O14880
Molecular weight:
16516.185
Reactions
1,2-Dibromoethane + Glutathione + Hydrogen Ion → Glutathione episulfonium ion + Bromidedetails
2-Bromoacetaldehyde + Glutathione → S-(Formylmethyl)glutathione + Bromidedetails
General function:
Involved in glutathione transferase activity
Specific function:
Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles. May govern uptake and detoxification of both endogenous compounds and xenobiotics at the testis and brain blood barriers.
Gene Name:
GSTM3
Uniprot ID:
P21266
Molecular weight:
26559.32
Reactions
1,2-Dibromoethane + Glutathione + Hydrogen Ion → Glutathione episulfonium ion + Bromidedetails
2-Bromoacetaldehyde + Glutathione → S-(Formylmethyl)glutathione + Bromidedetails
General function:
Involved in glutathione transferase activity
Specific function:
Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles.
Gene Name:
GSTA1
Uniprot ID:
P08263
Molecular weight:
25630.785
Reactions
1,2-Dibromoethane + Glutathione + Hydrogen Ion → Glutathione episulfonium ion + Bromidedetails
2-Bromoacetaldehyde + Glutathione → S-(Formylmethyl)glutathione + Bromidedetails
General function:
Involved in glutathione transferase activity
Specific function:
Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles. Has a wide substrate specificity.
Gene Name:
MGST1
Uniprot ID:
P10620
Molecular weight:
17598.45
Reactions
1,2-Dibromoethane + Glutathione + Hydrogen Ion → Glutathione episulfonium ion + Bromidedetails
2-Bromoacetaldehyde + Glutathione → S-(Formylmethyl)glutathione + Bromidedetails
General function:
Involved in glutathione transferase activity
Specific function:
Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles. Active on 1-chloro-2,4-dinitrobenzene.
Gene Name:
GSTM4
Uniprot ID:
Q03013
Molecular weight:
25561.095
Reactions
1,2-Dibromoethane + Glutathione + Hydrogen Ion → Glutathione episulfonium ion + Bromidedetails
2-Bromoacetaldehyde + Glutathione → S-(Formylmethyl)glutathione + Bromidedetails
General function:
Involved in glutathione transferase activity
Specific function:
Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles.
Gene Name:
GSTM5
Uniprot ID:
P46439
Molecular weight:
25674.455
Reactions
1,2-Dibromoethane + Glutathione + Hydrogen Ion → Glutathione episulfonium ion + Bromidedetails
2-Bromoacetaldehyde + Glutathione → S-(Formylmethyl)glutathione + Bromidedetails
General function:
Involved in enzyme activator activity
Specific function:
Can catalyze the production of LTC4 from LTA4 and reduced glutathione. Can catalyze the conjugation of 1-chloro-2,4-dinitrobenzene with reduced glutathione.
Gene Name:
MGST2
Uniprot ID:
Q99735
Molecular weight:
16620.4
Reactions
1,2-Dibromoethane + Glutathione + Hydrogen Ion → Glutathione episulfonium ion + Bromidedetails
2-Bromoacetaldehyde + Glutathione → S-(Formylmethyl)glutathione + Bromidedetails

Only showing the first 10 proteins. There are 19 proteins in total.