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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (19) Show 19 proteins XML

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2006-05-22 14:17:55 UTC

Update Date

2020-04-28 20:40:45 UTC

HMDB ID

HMDB0002500

Secondary Accession Numbers

HMDB02500

Metabolite Identification

Common Name

Bromide

Description

Bromine 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View Stereo Labels

Synonyms

Value	Source
BR(-)	ChEBI
BROMIDE ion	ChEBI
Bromine anion	ChEBI
Bromides	MeSH
Bromine ion	HMDB

Chemical Formula

Average Molecular Weight

79.904

Monoisotopic Molecular Weight

78.918337647

IUPAC Name

bromide

Traditional Name

bromide

CAS Registry Number

7726-95-6

SMILES

[Br-]

InChI Identifier

InChI=1S/BrH/h1H/p-1

InChI Key

CPELXLSAUQHCOX-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.

Kingdom

Inorganic compounds

Super Class

Homogeneous non-metal compounds

Class

Homogeneous halogens

Sub Class

Not Available

Direct Parent

Homogeneous halogens

Alternative Parents

Not Available

Substituents

Homogeneous halogen

Molecular Framework

Not Available

External Descriptors

halide anion (CHEBI:15858 )
monoatomic bromine (CHEBI:15858 )
an anion (BR- )

Ontology

Not Available

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	-7.25 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	35 mg/mL at 20 °C	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.8	ChemAxon
pKa (Strongest Acidic)	-8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	8.6 m³·mol⁻¹	ChemAxon
Polarizability	3.36 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	110.986	30932474
DeepCCS	[M-H]-	109.262	30932474
DeepCCS	[M-2H]-	144.592	30932474
DeepCCS	[M+Na]+	117.914	30932474
AllCCS	[M+H]+	120.2	32859911
AllCCS	[M+H-H2O]+	116.5	32859911
AllCCS	[M+NH4]+	123.7	32859911
AllCCS	[M+Na]+	124.7	32859911
AllCCS	[M-H]-	149.2	32859911
AllCCS	[M+Na-2H]-	161.0	32859911
AllCCS	[M+HCOO]-	173.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Bromide	[Br-]	765.7	Standard polar	33892256
Bromide	[Br-]	310.6	Standard non polar	33892256
Bromide	[Br-]	181.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
MS	Mass Spectrum (Electron Ionization)	splash10-03di-1900000000-7a2f3d28680a6f34d0e5	2015-03-01	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bromide 10V, Positive-QTOF	splash10-004i-9000000000-9a9766f03abaa60ab661	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bromide 20V, Positive-QTOF	splash10-004i-9000000000-9a9766f03abaa60ab661	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bromide 40V, Positive-QTOF	splash10-004i-9000000000-9a9766f03abaa60ab661	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bromide 10V, Negative-QTOF	splash10-004i-9000000000-6c7d6016a9d527bae788	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bromide 20V, Negative-QTOF	splash10-004i-9000000000-6c7d6016a9d527bae788	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bromide 40V, Negative-QTOF	splash10-004i-9000000000-6c7d6016a9d527bae788	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bromide 10V, Negative-QTOF	splash10-004i-9000000000-abb69a363cc923ebb9e1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bromide 20V, Negative-QTOF	splash10-004i-9000000000-abb69a363cc923ebb9e1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bromide 40V, Negative-QTOF	splash10-004i-9000000000-abb69a363cc923ebb9e1	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Cerebrospinal Fluid (CSF)
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	43.3 (33.0-67.2) uM	Adult (>18 years old)	Male	Normal	Geigy Scientific ...	details
Blood	Detected and Quantified	50.6 (32.9-73.8) uM	Adult (>18 years old)	Female	Normal	Geigy Scientific ...	details
Blood	Detected and Quantified	64.3 (42.8-93.2) uM	Adult (>18 years old)	Female	Normal	Geigy Scientific ...	details
Blood	Detected and Quantified	50.0 +/- 12.0 uM	Adult (>18 years old)	Both	Normal	8320326	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	29.0 (18.0-48.0) uM	Adult (>18 years old)	Both	Normal	Geigy Scientific ...	details
Urine	Detected and Quantified	3.03 +/- 1.32 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	Geigy Scientific ...	details
Urine	Detected and Quantified	5.40 (2.44 - 7.03) umol/mmol creatinine	Adult (>18 years old)	Both	Normal	Geigy Scientific ...	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023017

KNApSAcK ID

Not Available

Chemspider ID

254

KEGG Compound ID

C01324

BioCyc ID

BR-

BiGG ID

Not Available

Wikipedia Link

Bromide

METLIN ID

Not Available

PubChem Compound

259

PDB ID

Not Available

ChEBI ID

15858

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Baker DH: Iodine toxicity and its amelioration. Exp Biol Med (Maywood). 2004 Jun;229(6):473-8. [PubMed:15169965 ]
Pavelka S: Metabolism of bromide and its interference with the metabolism of iodine. Physiol Res. 2004;53 Suppl 1:S81-90. [PubMed:15119938 ]
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 ]
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 ]
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.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. Glutathione S-transferase Mu 2

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 + Bromide	details
2-Bromoacetaldehyde + Glutathione → S-(Formylmethyl)glutathione + Bromide	details

Enzyme Details

2. Glutathione S-transferase Mu 1

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 + Bromide	details
2-Bromoacetaldehyde + Glutathione → S-(Formylmethyl)glutathione + Bromide	details

Enzyme Details

3. Glutathione S-transferase kappa 1

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 + Bromide	details
2-Bromoacetaldehyde + Glutathione → S-(Formylmethyl)glutathione + Bromide	details

Enzyme Details

4. Microsomal glutathione S-transferase 3

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 + Bromide	details
2-Bromoacetaldehyde + Glutathione → S-(Formylmethyl)glutathione + Bromide	details

Enzyme Details

5. Glutathione S-transferase Mu 3

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 + Bromide	details
2-Bromoacetaldehyde + Glutathione → S-(Formylmethyl)glutathione + Bromide	details

Enzyme Details

6. Glutathione S-transferase A1

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 + Bromide	details
2-Bromoacetaldehyde + Glutathione → S-(Formylmethyl)glutathione + Bromide	details

Enzyme Details

7. Microsomal glutathione S-transferase 1

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 + Bromide	details
2-Bromoacetaldehyde + Glutathione → S-(Formylmethyl)glutathione + Bromide	details

Enzyme Details

8. Glutathione S-transferase Mu 4

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 + Bromide	details
2-Bromoacetaldehyde + Glutathione → S-(Formylmethyl)glutathione + Bromide	details

Enzyme Details

9. Glutathione S-transferase Mu 5

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 + Bromide	details
2-Bromoacetaldehyde + Glutathione → S-(Formylmethyl)glutathione + Bromide	details

Enzyme Details

10. Microsomal glutathione S-transferase 2

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 + Bromide	details
2-Bromoacetaldehyde + Glutathione → S-(Formylmethyl)glutathione + Bromide	details

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

Show all enzymes and transporters

Showing metabocard for Bromide (HMDB0002500)

MOL for HMDB0002500 (Bromide)

3D MOL for HMDB0002500 (Bromide)

3D SDF for HMDB0002500 (Bromide)

3D-SDF for HMDB0002500 (Bromide)

PDB for HMDB0002500 (Bromide)

3D PDB for HMDB0002500 (Bromide)

SMILES for HMDB0002500 (Bromide)

INCHI for HMDB0002500 (Bromide)

Structure for HMDB0002500 (Bromide)

3D Structure for HMDB0002500 (Bromide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions

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