Record Information
Version1.0
Creation Date2016-09-30 22:50:16 UTC
Update Date2020-04-22 15:09:29 UTC
BMDB IDBMDB0002036
Secondary Accession Numbers
  • BMDB02036
Metabolite Identification
Common NameChlorate
DescriptionChlorate, also known as CHLoric acid or CHLate, 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 Chlorate.
Structure
Thumb
Synonyms
ValueSource
CHLoric acidGenerator
[ClO3](-)HMDB
CHLORATE ionHMDB
ClO3(-)HMDB
CHLORic acid IonHMDB
CHLateHMDB
CHLic acidHMDB
CHLate IonHMDB
CHLic acid IonHMDB
Chlorine oxideHMDB
Chemical FormulaClH3O3
Average Molecular Weight86.47
Monoisotopic Molecular Weight85.9759745
IUPAC Nametrihydroxychloranediium
Traditional Nametrihydroxychloranediium
CAS Registry Number14866-68-3
SMILES
O[Cl++](O)O
InChI Identifier
InChI=1S/ClH3O3/c2-1(3)4/h2-4H/q+2
InChI KeyUFWVEDMWKRGJKF-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
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.4ALOGPS
logS-1.6ALOGPS
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area60.69 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity13.83 m³·mol⁻¹ChemAxon
Polarizability5.86 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-000x-9000000000-4734e18ab9c2e0f2f379View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-0006-9000000000-f34edf2856f4fc02c934View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-0006-9000000000-ed4046b040337db620d8View in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0002036
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022811
KNApSAcK IDNot Available
Chemspider ID94578
KEGG Compound IDC01485
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkChlorate
METLIN IDNot Available
PubChem Compound134159812
PDB IDNot Available
ChEBI ID49709
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available