Showing Compound Bromide (FDB023017)

Record Information

Version

1.0

Creation date

2011-09-21 00:23:19 UTC

Update date

2018-05-28 18:34:52 UTC

Primary ID

FDB023017

Secondary Accession Numbers

Not Available

Chemical Information

FooDB 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) [HMDB]

CAS Number

7726-95-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
BR(-)	ChEBI
BROMIDE ion	ChEBI
Bromine anion	ChEBI
Bromides	MeSH
Bromine ion	HMDB
Br-	manual
Br(-)	ChEBI
Bromide anion	manual
Bromide ion	manual

Predicted 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

Chemical Formula

IUPAC name

bromide

InChI Identifier

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

InChI Key

CPELXLSAUQHCOX-UHFFFAOYSA-M

Isomeric SMILES

[Br-]

Average Molecular Weight

79.904

Monoisotopic Molecular Weight

78.918337647

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.

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

Physiological effect

Health effect:

Health condition:

Psychiatric disorders:

Hallucinations

Gastrointestinal disorders:

Nervous system disorders:

Ingestion

Source:

Endogenous

Biological location:

Organ and components:

Subcellular:

Cytoplasm

Biofluid and excreta:

Role

Environmental role:

Environmental contaminant

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Liquid
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-03di-1900000000-7a2f3d28680a6f34d0e5	2015-03-01	View Spectrum

MS/MS

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

NMR

Type	Description		View

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

15858

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB02500

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Bromide

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Name	Gene Name	UniProt ID
Glutathione S-transferase Mu 3	GSTM3	P21266
Glutathione S-transferase omega-1	GSTO1	P78417
Glutathione S-transferase A2	GSTA2	P09210
Glutathione S-transferase P	GSTP1	P09211
Glutathione S-transferase Mu 2	GSTM2	P28161
Glutathione S-transferase Mu 1	GSTM1	P09488
Glutathione S-transferase kappa 1	GSTK1	Q9Y2Q3
Microsomal glutathione S-transferase 3	MGST3	O14880
Glutathione S-transferase A1	GSTA1	P08263
Microsomal glutathione S-transferase 1	MGST1	P10620
Glutathione S-transferase Mu 4	GSTM4	Q03013
Glutathione S-transferase Mu 5	GSTM5	P46439
Microsomal glutathione S-transferase 2	MGST2	Q99735
Glutathione S-transferase A5	GSTA5	Q7RTV2
Glutathione S-transferase A3	GSTA3	Q16772
Glutathione S-transferase A4	GSTA4	O15217
Glutathione S-transferase omega-2	GSTO2	Q9H4Y5