Showing metabocard for Hypochlorite (BMDB0001050)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:40:23 UTC
Update Date2020-04-22 15:06:29 UTC
BMDB IDBMDB0001050
Secondary Accession Numbers
  • BMDB01050
Metabolite Identification
Common NameHypochlorite
DescriptionHypochlorite, also known as hclo or [cloh], 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. Hypochlorite is an extremely weak basic (essentially neutral) compound (based on its pKa). Hypochlorite exists in all living organisms, ranging from bacteria to humans.
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 Weight52.46
Monoisotopic Molecular Weight51.971592361
IUPAC Namehypochlorous acid
Traditional Namehypochlorous acid
CAS Registry Number7790-92-3
SMILES
OCl
InChI Identifier
InChI=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
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-9000000000-6b032789f452447eaa10View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-9000000000-5de344503979a4f5b010View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-9000000000-5de344503979a4f5b010View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9000000000-5de344503979a4f5b010View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-9000000000-f4c1e86745fdf19ff4dfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-9000000000-f4c1e86745fdf19ff4dfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-9000000000-f4c1e86745fdf19ff4dfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-9000000000-d78b6f01c475dbf24343View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-9000000000-d78b6f01c475dbf24343View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-9000000000-d78b6f01c475dbf24343View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-9000000000-c8d2354022f1fa29e0c4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-9000000000-c8d2354022f1fa29e0c4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9000000000-c8d2354022f1fa29e0c4View in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0001050
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022391
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC19697
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkHypochlorous acid
METLIN IDNot Available
PubChem Compound24341
PDB IDNot Available
ChEBI ID24757
References
Synthesis ReferenceTaylor, M. C. Hypochlorites. (1926), US 1609328 19261207 CAN 21:2408 AN 1927:2408
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available