Hypochlorous acid (CHEM015056)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 04:42:21 UTC
Update Date2016-11-09 01:15:08 UTC
Accession NumberCHEM015056
Identification
Common NameHypochlorous acid
ClassSmall Molecule
Description
Contaminant Sources
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
[ClOH]ChEBI
Chlor(I)-saeureChEBI
HClOChEBI
HOClChEBI
Hypochloric acidChEBI
Hypochlorige saeureChEBI
HypochlateGenerator
Hypochlic acidGenerator
Hypochlorous acidsHMDB
HypochloriteMeSH, KEGG
Chemical FormulaClHO
Average Molecular Mass52.460 g/mol
Monoisotopic Mass51.972 g/mol
CAS Registry Number7790-92-3
IUPAC Namehypochlorous acid
Traditional Namehypochlorous acid
SMILESOCl
InChI IdentifierInChI=1S/ClHO/c1-2/h2H
InChI KeyQWPPOHNGKGFGJK-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of inorganic compounds known as non-metal hypochlorites. These are inorganic non-metallic compounds containing a hypochlorite as its largest oxoanion.
KingdomInorganic compounds
Super ClassHomogeneous non-metal compounds
ClassNon-metal oxoanionic compounds
Sub ClassNon-metal hypochlorites
Direct ParentNon-metal hypochlorites
Alternative ParentsNot Available
Substituents
  • Non-metal hypochlorite
Molecular FrameworkNot Available
External Descriptors
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 Solubility512 g/LALOGPS
logP-0.37ALOGPS
logP0.32ChemAxon
logS0.99ALOGPS
pKa (Strongest Acidic)7.93ChemAxon
pKa (Strongest Basic)-5.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity8.7 m³·mol⁻¹ChemAxon
Polarizability3.49 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-9000000000-6b032789f452447eaa10Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-9000000000-5de344503979a4f5b010Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-9000000000-5de344503979a4f5b010Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9000000000-5de344503979a4f5b010Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-9000000000-f4c1e86745fdf19ff4dfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-9000000000-f4c1e86745fdf19ff4dfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-9000000000-f4c1e86745fdf19ff4dfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-9000000000-d78b6f01c475dbf24343Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-9000000000-d78b6f01c475dbf24343Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-9000000000-d78b6f01c475dbf24343Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-9000000000-c8d2354022f1fa29e0c4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-9000000000-c8d2354022f1fa29e0c4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9000000000-c8d2354022f1fa29e0c4Spectrum
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 IDHMDB0001050
FooDB IDFDB022391
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkHypochlorous acid
Chemspider IDNot Available
ChEBI ID24757
PubChem Compound ID24341
Kegg Compound IDC19697
YMDB IDNot Available
ECMDB IDECMDB24176
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Taylor, M. C. Hypochlorites. (1926), US 1609328 19261207 CAN 21:2408 AN 1927:2408
2. Ross MP, Spiller HA: Fatal ingestion of sodium hypochlorite bleach with associated hypernatremia and hyperchloremic metabolic acidosis. Vet Hum Toxicol. 1999 Apr;41(2):82-6.
3. Panasenko OM, Sergienko VI: Hypochlorite, oxidative modification of plasma lipoproteins, and atherosclerosis. Bull Exp Biol Med. 2001 May;131(5):407-15.
4. Hawkins CL, Pattison DI, Davies MJ: Hypochlorite-induced oxidation of amino acids, peptides and proteins. Amino Acids. 2003 Dec;25(3-4):259-74. Epub 2003 Jul 29.
5. Zakharash MP, Malynovs'kyi SIu, Bytenko DI, Tsiura IuP, Rami AS: [Use of sodium hypochlorite in surgery]. Lik Sprava. 2005 Apr-May;(3):20-9.
6. Clasen T, Edmondson P: Sodium dichloroisocyanurate (NaDCC) tablets as an alternative to sodium hypochlorite for the routine treatment of drinking water at the household level. Int J Hyg Environ Health. 2006 Mar;209(2):173-81. Epub 2006 Jan 4.
7. Spencer HR, Ike V, Brennan PA: Review: the use of sodium hypochlorite in endodontics--potential complications and their management. Br Dent J. 2007 May 12;202(9):555-9.
8. Mehdipour O, Kleier DJ, Averbach RE: Anatomy of sodium hypochlorite accidents. Compend Contin Educ Dent. 2007 Oct;28(10):544-6, 548, 550.
9. Gatot A, Arbelle J, Leiberman A, Yanai-Inbar I: Effects of sodium hypochlorite on soft tissues after its inadvertent injection beyond the root apex. J Endod. 1991 Nov;17(11):573-4.
10. Keller MS: Re: sternal cupping. Radiology. 1982 Dec;145(3):854.
11. Racioppi F, Daskaleros PA, Besbelli N, Borges A, Deraemaeker C, Magalini SI, Martinez Arrieta R, Pulce C, Ruggerone ML, Vlachos P: Household bleaches based on sodium hypochlorite: review of acute toxicology and poison control center experience. Food Chem Toxicol. 1994 Sep;32(9):845-61.
12. Avlicino AA, Newton CL: Proposal for experimental studies to evaluate sodium hypochlorite dialysate in retroviral treatment. Med Hypotheses. 1994 Mar;42(3):169-72.
13. Panasenko OM: The mechanism of the hypochlorite-induced lipid peroxidation. Biofactors. 1997;6(2):181-90.
14. Rutala WA, Weber DJ: Uses of inorganic hypochlorite (bleach) in health-care facilities. Clin Microbiol Rev. 1997 Oct;10(4):597-610.
15. Clarkson RM, Moule AJ: Sodium hypochlorite and its use as an endodontic irrigant. Aust Dent J. 1998 Aug;43(4):250-6.
16. Eventov VL, Andrianova MIu, Kukaeva EA: [Detoxication and disinfection by sodium hypochlorite]. Med Tekh. 1998 Nov-Dec;(6):36-9.
17. https://www.ncbi.nlm.nih.gov/pubmed/?term=11640916
18. https://www.ncbi.nlm.nih.gov/pubmed/?term=12079432
19. https://www.ncbi.nlm.nih.gov/pubmed/?term=12215218
20. https://www.ncbi.nlm.nih.gov/pubmed/?term=15589368
21. https://www.ncbi.nlm.nih.gov/pubmed/?term=7487057
22. https://www.ncbi.nlm.nih.gov/pubmed/?term=8072005