Hmdb loader
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2006-05-22 14:17:33 UTC
Update Date2020-02-26 21:23:45 UTC
HMDB IDHMDB0002036
Secondary Accession Numbers
  • HMDB02036
Metabolite Identification
Common NameChlorate
DescriptionThe chlorate anion has the formula ClO3−. In this case, the chlorine atom is in the +5 oxidation state. "Chlorate" can also refer to chemical compounds containing this anion; chlorates are the salts of chloric acid. "Chlorate", when followed by a roman numeral in parenthesis, e.g. chlorate(VII), refers to a particular oxyanion of chlorine. As predicted by VSEPR, chlorate anions have trigonal pyrimidal structures. Chlorates are powerful oxidizers and should be kept away from organics or easily oxidized materials. Chlorates were once widely used in pyrotechnics, though their use has fallen due to their instability. Most pyrotechnic applications which used chlorates in the past now use perchlorates instead (Wikipedia ). Chlorates are inorganic salts of chloric acid that contain the ClO3- ion. Chlorate is a selective inhibitor of the synthesis of the high energy donor of sulfate 3'-phosphoadenosine 5'-phosphosulfate (PAPS). High endothelial venules (HEVs) are specialized post-capillary venules found in lymphoid tissues, that support high levels of lymphocyte extravasation from the blood; sulfation is key to the uniqueness of the HEV ligands and PAPS synthesis is required for sulfation. (PMID: 9498065 ). Chlorate is a sulfate analogue that has been found to be a potent and nontoxic inhibitor of sulfation. Tyrosine sulfation is a widespread posttranslational modification that occurs in the trans Golgi in a reaction catalyzed by tyrosylprotein sulfotransferase. Tyrosine sulfation has been found to be irreversible, resulting in a life-long alteration in the phenotype of the secretory proteins. The intracellular transport kinetics of a secretory protein and the biological activity of certain neuropeptides have been found to be affected by this modification. (PMID: 3288098 ). Na chlorate intoxication can occur mainly through poisoning by herbicides containing chlorate salts. (PMID: 10831921 , 2239069 ).
Structure
Data?1582752225
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
Disposition

Source:

Role

Biological role:

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP10(0.4) g/LALOGPS
logS10(-1.6) g/LALOGPS
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 FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
ChlorateO[Cl++](O)O1962.4Standard polar33892256
ChlorateO[Cl++](O)O664.1Standard non polar33892256
ChlorateO[Cl++](O)O738.4Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Chlorate Quattro_QQQ 10V, Positive-QTOF (Annotated)splash10-000x-9000000000-4734e18ab9c2e0f2f3792018-05-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Chlorate Quattro_QQQ 25V, Positive-QTOF (Annotated)splash10-0006-9000000000-f34edf2856f4fc02c9342018-05-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Chlorate Quattro_QQQ 40V, Positive-QTOF (Annotated)splash10-0006-9000000000-ed4046b040337db620d82018-05-25HMDB team, MONAView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
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 Compound104770
PDB IDNot Available
ChEBI ID49709
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Girard JP, Amalric F: Biosynthesis of sulfated L-selectin ligands in human high endothelial venules (HEV). Adv Exp Med Biol. 1998;435:55-62. [PubMed:9498065 ]
  2. Huttner WB: Tyrosine sulfation and the secretory pathway. Annu Rev Physiol. 1988;50:363-76. [PubMed:3288098 ]
  3. Valbonesi M, Bruni R: Clinical application of therapeutic erythrocytapheresis (TEA). Transfus Sci. 2000 Jun;22(3):183-94. [PubMed:10831921 ]
  4. Mahieu P, Lauwerys R, Dive A, Hantson P: Poisoning by some insecticides, herbicides and fungicides. Acta Clin Belg Suppl. 1990;13:75-85. [PubMed:2239069 ]