Showing metabocard for Chlorite (BMDB0002077)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:50:54 UTC
Update Date2020-04-22 15:09:40 UTC
BMDB IDBMDB0002077
Secondary Accession Numbers
  • BMDB02077
Metabolite Identification
Common NameChlorite
DescriptionChlorite, also known as dioxidochlorate or sodium chlorite, belongs to the class of inorganic compounds known as other non-metal halides. These are inorganic compounds containing 'other non-metals' and halogen. Based on a literature review a significant number of articles have been published on Chlorite.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
[ClO2](-)HMDB
ClO2(-)HMDB
DioxidochlorateHMDB
Sodium chloriteHMDB
Chemical FormulaClH2O2
Average Molecular Weight69.46
Monoisotopic Molecular Weight68.9737834
IUPAC Namedihydroxychloranium
Traditional Namedihydroxychloranium
CAS Registry Number14998-27-7
SMILES
O[Cl+]O
InChI Identifier
InChI=1S/ClH2O2/c2-1-3/h2-3H/q+1
InChI KeyGOROLYBFNQBLDF-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of inorganic compounds known as other non-metal halides. These are inorganic compounds containing 'other non-metals' and halogen.
KingdomInorganic compounds
Super ClassHomogeneous non-metal compounds
ClassOther non-metal halides
Sub ClassNot Available
Direct ParentOther non-metal halides
Alternative ParentsNot Available
Substituents
  • Other non-metal halide
Molecular FrameworkNot Available
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.39ALOGPS
logP0.095ChemAxon
logS0.74ALOGPS
pKa (Strongest Acidic)12.22ChemAxon
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity11.27 m³·mol⁻¹ChemAxon
Polarizability4.81 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, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-9000000000-0147514db3f7eccb2cf9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-9000000000-0f8038a28dc4a08ea0acView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9000000000-374bb10857e9ea5b3694View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-9000000000-8b8d0c8fa2c8cb8134c9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-9000000000-8b8d0c8fa2c8cb8134c9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9000000000-8b8d0c8fa2c8cb8134c9View in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0002077
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022834
KNApSAcK IDNot Available
Chemspider ID170734
KEGG Compound IDC01486
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkChlorite
METLIN IDNot Available
PubChem Compound6393955
PDB IDNot Available
ChEBI ID17441
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available