Basic Info

Common NameOzone(F05489)
2D Structure
Description

Ozone is a pale blue gas with a distinctively pungent smell. Ozone is formed from dioxygen by the action of ultraviolet light and also atmospheric electrical discharges. It is present in low concentrations throughout the Earth's atmosphere. In total, ozone makes up only 0.6 ppm of the atmosphere. In standard conditions, ozone is a pale blue gas that condenses at progressively cryogenic temperatures to a dark blue liquid and finally a violet-black solid. Ozone is a powerful oxidant (far more so than oxygen gas) and has many industrial and consumer applications related to oxidation. This same high oxidizing potential, however, causes ozone to damage mucus and respiratory tissues in animals, and also tissues in plants, above concentrations of about 100 ppb. Ozone's odor is sharp, reminiscent of chlorine, and detectable by many people at concentrations of as little as 10 ppb in air. Ozone, along with reactive forms of oxygen such as superoxide, singlet oxygen, hydrogen peroxide, and hypochlorite ions, is naturally produced by white blood cells. The largest use of ozone is in the preparation of pharmaceuticals, synthetic lubricants, and many other commercially useful organic compounds. It can also be used for bleaching substances and for killing microorganisms in air and water sources. Many municipal drinking water systems kill bacteria with ozone instead of the more common chlorine.

FRCD IDF05489
CAS Number10028-15-6
PubChem CID16206854
FormulaO3
IUPAC Name

trioxirane

InChI Key

XQOAKYYZMDCSIA-UHFFFAOYSA-N

InChI

InChI=1S/O3/c1-2-3-1

Canonical SMILES

O1OO1

Isomeric SMILES

O1OO1

Synonyms
        
            Trioxirane
        
            153851-84-4
        
            Cyclic ozone
        
            Ozone, 11CI
        
            1,2,3-Trioxacyclopropane
        
            ACMC-20n6u0
        
            CTK0E7955
        
            DTXSID00583328
        
Classifies
                

                  
                    Predicted: Pollutant
                  

                
        
Update DateNov 13, 2018 17:07

Chemical Taxonomy

KingdomInorganic compounds
SuperclassHomogeneous non-metal compounds
ClassOther non-metal organides
SubclassOther non-metal oxides
Intermediate Tree NodesNot available
Direct ParentOther non-metal oxides
Alternative Parents
Molecular FrameworkNot available
SubstituentsOther non-metal oxide
DescriptionThis compound belongs to the class of inorganic compounds known as other non-metal oxides. These are inorganic compounds containing an oxygen atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen belongs to the class of 'other non-metals'.

Properties

Property NameProperty Value
Molecular Weight47.997
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Complexity4.8
Monoisotopic Mass47.985
Exact Mass47.985
XLogP0.1
Formal Charge0
Heavy Atom Count3
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9742
Human Intestinal AbsorptionHIA+0.9689
Caco-2 PermeabilityCaco2+0.5691
P-glycoprotein SubstrateNon-substrate0.8359
P-glycoprotein InhibitorNon-inhibitor0.9515
Non-inhibitor0.9966
Renal Organic Cation TransporterNon-inhibitor0.9417
Distribution
Subcellular localizationMitochondria0.5692
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8373
CYP450 2D6 SubstrateNon-substrate0.8752
CYP450 3A4 SubstrateNon-substrate0.7908
CYP450 1A2 InhibitorNon-inhibitor0.7640
CYP450 2C9 InhibitorNon-inhibitor0.8667
CYP450 2D6 InhibitorNon-inhibitor0.9415
CYP450 2C19 InhibitorNon-inhibitor0.8411
CYP450 3A4 InhibitorNon-inhibitor0.9855
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9447
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9394
Non-inhibitor0.9819
AMES ToxicityAMES toxic0.5511
CarcinogensNon-carcinogens0.6396
Fish ToxicityLow FHMT0.9849
Tetrahymena Pyriformis ToxicityHigh TPT0.5244
Honey Bee ToxicityHigh HBT0.7499
BiodegradationNot ready biodegradable0.6329
Acute Oral ToxicityII0.7055
Carcinogenicity (Three-class)Non-required0.4404

Model Value Unit
Absorption
Aqueous solubility-1.2002LogS
Caco-2 Permeability1.3014LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity2.6883LD50, mol/kg
Fish Toxicity2.2127pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.6040pIGC50, ug/L

References

TitleJournalDatePubmed ID
Effect of ozone treatment on the quality of grain products.Food Chem2018 Oct 3029853388
Aflatoxin in foodstuffs: Occurrence and recent advances in decontamination.Food Res Int2018 Nov30195548
Ozone treatment to reduce deoxynivalenol (DON) and zearalenone (ZEN) contamination in wheat bran and its impact on nutritional quality.Food Addit Contam Part A Chem Anal Control Expo Risk Assess2018 Jun29377761
Detection of NEO in muskmelon fruits inoculated with Fusarium sulphureum and its control by postharvest ozone treatment.Food Chem2018 Jul 1529548441
In vivo toxicity assessment of aflatoxin B<sub>1</sub>-contaminated corn after ozone degradation.Food Addit Contam Part A Chem Anal Control Expo Risk Assess2018 Feb29058540
Reduction of Salmonella and Shiga toxin-producing Escherichia coli on alfalfa seeds and sprouts using an ozone generating system.Int J Food Microbiol2018 Aug 2330199736
Effect of gaseous ozone treatments on DON, microbial contaminants and technological parameters of wheat and semolina.Food Addit Contam Part A Chem Anal Control Expo Risk Assess2018 Apr29279049
Sterilization of silicone-based hydrogels for biomedical application using ozone gas: Comparison with conventional techniques.Mater Sci Eng C Mater Biol Appl2017 Sep 128575999
Innovative technologies to manage aflatoxins in foods and feeds and the profitability of application - A review.Food Control2017 Jun28701823
Ozonation of whole wheat flour and wet milling effluent: Degradation of deoxynivalenol (DON) and rheological properties.J Environ Sci Health B2017 Jul 328541097
In vivo toxicity assessment of deoxynivalenol-contaminated wheat after ozone degradation.Food Addit Contam Part A Chem Anal Control Expo Risk Assess2017 Jan27796167
Global Warming and Its Health Impact.Int J Occup Environ Med2017 Jan28051192
Ozone Formation Induced by the Impact of Reactive Bromine and Iodine Species on Photochemistry in a Polluted Marine Environment.Environ Sci Technol2017 Dec 1929112383
Structures of Degradation Products and Degradation Pathways of Aflatoxin B<sub>1</sub> by High-Voltage Atmospheric Cold Plasma (HVACP) Treatment.J Agric Food Chem2017 Aug 228643515
Improving pollutants removal by microalgae Chlorella PY-ZU1 with 15% CO2 from undiluted anaerobic digestion effluent of food wastes with ozonation pretreatment.Bioresour Technol2016 Sep27243605
Detoxification of zearalenone and ochratoxin A by ozone and quality evaluation of ozonised corn.Food Addit Contam Part A Chem Anal Control Expo Risk Assess2016 Nov27599389
Efficacy of Ozonation Treatments of Smoked Fish for Reducing Its Benzo[a]pyrene Concentration and Toxicity.J Food Prot2016 Dec28221959
Effect of Ozone Treatment on Deoxynivalenol and Wheat Quality.PLoS One201626812055
Acute and recent air pollution exposure and cardiovascular events at labour and delivery.Heart2015 Sep26105036
Effect of ultraviolet radiation A and B on growth and mycotoxin production by Aspergillus carbonarius and Aspergillus parasiticus in grape and pistachio media.Fungal Biol2015 Jan25601150

Targets

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
  1. 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 ]