Ethaneperoxoic acid (CHEM004053)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 01:33:28 UTC
Update Date2016-11-09 01:09:16 UTC
Accession NumberCHEM004053
Identification
Common NameEthaneperoxoic acid
ClassSmall Molecule
DescriptionA peroxy acid that is acetic acid in which the OH group is substituted by a hydroperoxy group. It is a versatile oxidising agent that is used as a disinfectant.
Contaminant Sources
  • Clean Air Act Chemicals
  • EAFUS Chemicals
  • FooDB Chemicals
  • HPV EPA Chemicals
  • OECD HPV Chemicals
  • OSHA Hazardous Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
AcecideChEBI
Acetic peroxideChEBI
Acetyl hydroperoxideChEBI
Acide peracetiqueChEBI
Acido peroxiaceticoChEBI
Desoxon 1ChEBI
EstosterilChEBI
Ethaneperoxic acidChEBI
Monoperacetic acidChEBI
Osbon acChEBI
PAAChEBI
Peroxoacetic acidChEBI
Peroxyacetic acidChEBI
Proxitane 4002ChEBI
EthaneperoxateGenerator
MonoperacetateGenerator
PeroxoacetateGenerator
PeroxyacetateGenerator
PeracetateGenerator
Ethaneperoxoic acid, 9ciHMDB
Hydroperoxide, acetylHMDB
Peroxacetic acidHMDB
Acid, peroxyaceticHMDB
Desoxone 1HMDB
DialaxHMDB
Desoxone1HMDB
Zinc peracetateHMDB
Desoxone-1HMDB
Peracetate, sodiumHMDB
Peracetic acid, sodium saltHMDB
Peroxyethanoic acidHMDB
Acid, peraceticHMDB
Acid, peroxyethanoicHMDB
Peracetate, zincHMDB
Sodium peracetateHMDB
Chemical FormulaC2H4O3
Average Molecular Mass76.051 g/mol
Monoisotopic Mass76.016 g/mol
CAS Registry Number79-21-0
IUPAC Nameethaneperoxoic acid
Traditional Nameperacetic acid
SMILESCC(=O)OO
InChI IdentifierInChI=1S/C2H4O3/c1-2(3)5-4/h4H,1H3
InChI KeyKFSLWBXXFJQRDL-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as peroxycarboxylic acids. These are organic acids with the general formula [H]OOC(R)=O (R = H, organyl group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassPeroxycarboxylic acids and derivatives
Direct ParentPeroxycarboxylic acids
Alternative Parents
Substituents
  • Acetate salt
  • Peroxycarboxylic acid
  • Hydroperoxide
  • Carboxylic acid salt
  • Peroxol
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic salt
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility366 g/LALOGPS
logP-0.7ALOGPS
logP-0.3ChemAxon
logS0.68ALOGPS
pKa (Strongest Acidic)7.69ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity14.28 m³·mol⁻¹ChemAxon
Polarizability6.17 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000x-9000000000-94eed572be142ec27866Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-9000000000-6553de695926eae56bb7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-056r-9000000000-c5195a41a03f01b522a7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-81afd8be5810c1213bbcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-9000000000-6f900775011609e71295Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-b32c4a1beda61a24f8daSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9000000000-8875ee5443dc73ad8e9bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-1dd0dac3c824c3b79953Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-32b9b2d82267131fb5b5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-87bbaed151efac084591Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-9000000000-fec481e8e940c73f582dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-3acbfc407304332831d7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-fc5770096400547497d3Spectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0031608
FooDB IDFDB008244
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDF50
Wikipedia LinkPeracetic_acid
Chemspider ID6336
ChEBI ID42530
PubChem Compound ID6585
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=12542698
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=32668349
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=32668774
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=33338779
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=33487017
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=33535247
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=33572069
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=33674898
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=33710104
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=33771784
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=33817475
12. https://www.ncbi.nlm.nih.gov/pubmed/?term=33848928
13. https://www.ncbi.nlm.nih.gov/pubmed/?term=34086895
14. https://www.ncbi.nlm.nih.gov/pubmed/?term=34111613
15. https://www.ncbi.nlm.nih.gov/pubmed/?term=34119969
16. https://www.ncbi.nlm.nih.gov/pubmed/?term=34128639
17. https://www.ncbi.nlm.nih.gov/pubmed/?term=34197219
18. https://www.ncbi.nlm.nih.gov/pubmed/?term=34220734
19. https://www.ncbi.nlm.nih.gov/pubmed/?term=34256318
20. https://www.ncbi.nlm.nih.gov/pubmed/?term=34274900
21. https://www.ncbi.nlm.nih.gov/pubmed/?term=34311370
22. https://www.ncbi.nlm.nih.gov/pubmed/?term=34368829
23. https://www.ncbi.nlm.nih.gov/pubmed/?term=34371230
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29. Frosner G, Jentsch G, Uthemann H: [Destroying of antigenicity and influencing the immunochemical reactivity of hepatitis B virus antigens (HBsAg, HBcAg and HBeAg) through disinfectants--a proposed method for testing (author's transl)]. Zentralbl Bakteriol Mikrobiol Hyg B. 1982 Apr;176(1):1-14.
30. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.