Bromine
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Basic Info
| Common Name | Bromine(F03385) |
| 2D Structure | |
| Description | Elemental bromine exists as a diatomic molecule, Br2. It is a dense, mobile, slightly transparent reddish-brown liquid, that evaporates easily at standard temperature and pressures to give an orange vapor (its color resembles nitrogen dioxide) that has a strongly disagreeable odor resembling that of chlorine. It is one of only two elements on the periodic table that are known to be liquids at room temperature (the other being mercury). Bromine is corrosive and toxic, with properties between those of chlorine and iodine. Free bromine does not occur in nature, but occurs as colorless soluble crystalline mineral halide salts, analogous to table salt. Bromine is used in the preparation of brominated flame retardants, it is also used in the preparation of gas additives and pesticides. Bromide compounds, especially potassium bromide, were frequently used as general sedatives in the 19th and early 20th century. Bromides in the form of simple salts are still used as anticonvulsants in both veterinary and human medicine, although the latter use varies from country to country. Bromine has been long believed to have no essential function in mammals, but recent research suggests that bromine is necessary for tissue development. In addition, bromine is used preferentially over chlorine by one antiparasitic enzyme in the human immune system. Organobromides are needed and produced enzymatically from bromide by some lower life forms in the sea, particularly algae. |
| FRCD ID | F03385 |
| CAS Number | 7726-95-6 |
| PubChem CID | 24408 |
| Formula | Br2 |
| IUPAC Name | molecular bromine |
| InChI Key | GDTBXPJZTBHREO-UHFFFAOYSA-N |
| InChI | InChI=1S/Br2/c1-2 |
| Canonical SMILES | BrBr |
| Isomeric SMILES | BrBr |
| Wikipedia | Bromine |
| Synonyms |
Bromo
Bromine
Dibromine
7726-95-6
Brom
Bromine solution
Brome
Broom
Bromine water
Bromo [Italian]
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Inorganic compounds |
| Superclass | Homogeneous non-metal compounds |
| Class | Homogeneous halogens |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Homogeneous halogens |
| Alternative Parents | |
| Molecular Framework | Not available |
| Substituents | Homogeneous halogen |
| Description | This 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. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 159.808 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 0 |
| Complexity | 0 |
| Monoisotopic Mass | 157.837 |
| Exact Mass | 159.835 |
| XLogP | 1.9 |
| Formal Charge | 0 |
| Heavy Atom Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9803 |
| Human Intestinal Absorption | HIA+ | 0.9942 |
| Caco-2 Permeability | Caco2+ | 0.6639 |
| P-glycoprotein Substrate | Non-substrate | 0.8981 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9721 |
| Non-inhibitor | 0.9885 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9112 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5696 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8641 |
| CYP450 2D6 Substrate | Non-substrate | 0.7156 |
| CYP450 3A4 Substrate | Non-substrate | 0.7824 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6785 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7780 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9218 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8362 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9338 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8899 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9561 |
| Non-inhibitor | 0.9671 | |
| AMES Toxicity | Non AMES toxic | 0.5000 |
| Carcinogens | Carcinogens | 0.7565 |
| Fish Toxicity | High FHMT | 0.5733 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9631 |
| Honey Bee Toxicity | High HBT | 0.8274 |
| Biodegradation | Not ready biodegradable | 0.5655 |
| Acute Oral Toxicity | III | 0.8137 |
| Carcinogenicity (Three-class) | Warning | 0.5061 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.4289 | LogS |
| Caco-2 Permeability | 1.5426 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3944 | LD50, mol/kg |
| Fish Toxicity | 0.4497 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.0636 | pIGC50, ug/L |
References
| Title | Journal | Date | Pubmed ID |
|---|---|---|---|
| Free chlorine reactions of angiotensin II receptor antagonists: Kinetics study, transformation products elucidation and in-silico ecotoxicity assessment. | Sci Total Environ | 2019 Jan 10 | 30180308 |
| Synthesis of tritium-labeled cyadox, a promising antimicrobial growth-promotingagent with high specific activity. | Appl Radiat Isot | 2018 Sep | 29864742 |
| Health risk assessment and soil and plant heavy metal and bromine contents infield plots after ten years of organic and mineral fertilization. | Ecotoxicol Environ Saf | 2018 May 30 | 29425845 |
| Oxidation pretreatment by calcium hypochlorite to improve the sensitivity ofenzyme inhibition-based detection of organophosphorus pesticides. | J Sci Food Agric | 2018 May | 29072792 |
| The role of sulfate-reducing prokaryotes in the coupling of element biogeochemical cycling. | Sci Total Environ | 2018 Feb 1 | 28918271 |
| Host Pah1p phosphatidate phosphatase limits viral replication by regulatingphospholipid synthesis. | PLoS Pathog | 2018 Apr 12 | 29649282 |
| Towards a generic procedure for the detection of relevant contaminants from wasteelectric and electronic equipment (WEEE) in plastic food-contact materials: areview and selection of key parameters. | Food Addit Contam Part A Chem Anal Control Expo Risk Assess | 2017Oct | 28521663 |
| Evaluation of the effect of brominated flame retardants on hemoglobin oxidation and hemolysis in human erythrocytes. | Food Chem Toxicol | 2017 Nov | 28893619 |
| Recycling of plastic waste: Screening for brominated flame retardants (BFRs). | Waste Manag | 2017 Nov | 28869101 |
| Structure-activity relationship of ochratoxin A and synthesized derivatives: importance of amino acid and halogen moiety for cytotoxicity. | Arch Toxicol | 2017 Mar | 27422291 |
| Mineral content of smooth scallop (Flexopecten glaber) caught Canakkale, Turkey and evaluation in terms of food safety. | J Trace Elem Med Biol | 2017 Jul | 28595798 |
| Degradation products of profenofos as identified by high-field FTICR massspectrometry: Isotopic fine structure approach. | J Environ Sci Health B | 2017 Jan 2 | 27628767 |
| Ozone Formation Induced by the Impact of Reactive Bromine and Iodine Species on Photochemistry in a Polluted Marine Environment. | Environ Sci Technol | 2017 Dec 19 | 29112383 |
| Determination of inorganic arsenic in algae using bromine halogenation and on-line nonpolar solid phase extraction followed by hydride generation atomic fluorescence spectrometry. | Talanta | 2017 Aug 1 | 28501152 |
| Direct spectral analysis of tea samples using 266 nm UV pulsed laser-induced breakdown spectroscopy and cross validation of LIBS results with ICP-MS. | Talanta | 2016 May 15 | 26992530 |
| Synthesis and Herbicidal Activities of p-Menth-3-en-1-amine and Its Schiff BaseDerivatives. | J Agric Food Chem | 2016 Dec 28 | 27976884 |
| Synthesis, liquid chromatographic fractionation and partial characterization of polybrominated dibenzofuran congeners. | J Chromatogr A | 2016 Apr 15 | 26993783 |
| Trace Elements in Ovaries: Measurement and Physiology. | Biol Reprod | 2016 Apr | 26864198 |
| Direct spectral analysis and determination of high content of carcinogenic bromine in bread using UV pulsed laser induced breakdown spectroscopy. | J Environ Sci Health B | 2016 | 26950676 |
| Synthesis and antimycobacterial properties of ring-substituted6-hydroxynaphthalene-2-carboxanilides. | Bioorg Med Chem | 2015 May 1 | 25819330 |
Targets
- General Function:
- Zinc ion binding
- Specific Function:
- Reversible hydration of carbon dioxide.
- Gene Name:
- CA7
- Uniprot ID:
- P43166
- Molecular Weight:
- 29658.235 Da
References
- Vullo D, Ruusuvuori E, Kaila K, Scozzafava A, Supuran CT: Carbonic anhydrase inhibitors: inhibition of the cytosolic human isozyme VII with anions. Bioorg Med Chem Lett. 2006 Jun 15;16(12):3139-43. Epub 2006 Apr 18. [16621537 ]
- General Function:
- Zinc ion binding
- Specific Function:
- Reversible hydration of carbon dioxide. Participates in pH regulation. May be involved in the control of cell proliferation and transformation. Appears to be a novel specific biomarker for a cervical neoplasia.
- Gene Name:
- CA9
- Uniprot ID:
- Q16790
- Molecular Weight:
- 49697.36 Da
References
- Innocenti A, Firnges MA, Antel J, Wurl M, Scozzafava A, Supuran CT: Carbonic anhydrase inhibitors: inhibition of the membrane-bound human isozyme IV with anions. Bioorg Med Chem Lett. 2004 Dec 6;14(23):5769-73. [15501038 ]
- General Function:
- Zinc ion binding
- Specific Function:
- Reversible hydration of carbon dioxide. Can hydrates cyanamide to urea.
- Gene Name:
- CA1
- Uniprot ID:
- P00915
- Molecular Weight:
- 28870.0 Da
References
- Innocenti A, Firnges MA, Antel J, Wurl M, Scozzafava A, Supuran CT: Carbonic anhydrase inhibitors: inhibition of the membrane-bound human isozyme IV with anions. Bioorg Med Chem Lett. 2004 Dec 6;14(23):5769-73. [15501038 ]
- General Function:
- Zinc ion binding
- Specific Function:
- Reversible hydration of carbon dioxide. May stimulate the sodium/bicarbonate transporter activity of SLC4A4 that acts in pH homeostasis. It is essential for acid overload removal from the retina and retina epithelium, and acid release in the choriocapillaris in the choroid.
- Gene Name:
- CA4
- Uniprot ID:
- P22748
- Molecular Weight:
- 35032.075 Da
References
- Innocenti A, Firnges MA, Antel J, Wurl M, Scozzafava A, Supuran CT: Carbonic anhydrase inhibitors: inhibition of the membrane-bound human isozyme IV with anions. Bioorg Med Chem Lett. 2004 Dec 6;14(23):5769-73. [15501038 ]
- General Function:
- Zinc ion binding
- Specific Function:
- Reversible hydration of carbon dioxide. Its role in saliva is unknown.
- Gene Name:
- CA6
- Uniprot ID:
- P23280
- Molecular Weight:
- 35366.615 Da
References
- Bertucci A, Innocenti A, Scozzafava A, Tambutte S, Zoccola D, Supuran CT: Carbonic anhydrase inhibitors. Inhibition studies with anions and sulfonamides of a new cytosolic enzyme from the scleractinian coral Stylophora pistillata. Bioorg Med Chem Lett. 2011 Jan 15;21(2):710-4. doi: 10.1016/j.bmcl.2010.11.124. Epub 2010 Dec 4. [21208801 ]
- General Function:
- Zinc ion binding
- Specific Function:
- Essential for bone resorption and osteoclast differentiation (By similarity). Reversible hydration of carbon dioxide. Can hydrate cyanamide to urea. Involved in the regulation of fluid secretion into the anterior chamber of the eye. Contributes to intracellular pH regulation in the duodenal upper villous epithelium during proton-coupled peptide absorption. Stimulates the chloride-bicarbonate exchange activity of SLC26A6.
- Gene Name:
- CA2
- Uniprot ID:
- P00918
- Molecular Weight:
- 29245.895 Da
References
- Innocenti A, Firnges MA, Antel J, Wurl M, Scozzafava A, Supuran CT: Carbonic anhydrase inhibitors: inhibition of the membrane-bound human isozyme IV with anions. Bioorg Med Chem Lett. 2004 Dec 6;14(23):5769-73. [15501038 ]
- General Function:
- Temperature-gated cation channel activity
- Specific Function:
- Receptor-activated non-selective cation channel involved in detection of pain and possibly also in cold perception and inner ear function (PubMed:25389312, PubMed:25855297). Has a central role in the pain response to endogenous inflammatory mediators and to a diverse array of volatile irritants, such as mustard oil, cinnamaldehyde, garlic and acrolein, an irritant from tears gas and vehicule exhaust fumes (PubMed:25389312, PubMed:20547126). Is also activated by menthol (in vitro)(PubMed:25389312). Acts also as a ionotropic cannabinoid receptor by being activated by delta(9)-tetrahydrocannabinol (THC), the psychoactive component of marijuana (PubMed:25389312). May be a component for the mechanosensitive transduction channel of hair cells in inner ear, thereby participating in the perception of sounds. Probably operated by a phosphatidylinositol second messenger system (By similarity).
- Gene Name:
- TRPA1
- Uniprot ID:
- O75762
- Molecular Weight:
- 127499.88 Da
References
- Nilius B, Prenen J, Owsianik G: Irritating channels: the case of TRPA1. J Physiol. 2011 Apr 1;589(Pt 7):1543-9. doi: 10.1113/jphysiol.2010.200717. Epub 2010 Nov 15. [21078588 ]