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Showing Compound Chlorate (FDB022811)

Record Information
Version1.0
Creation date2011-09-21 00:19:59 UTC
Update date2015-10-09 22:31:56 UTC
Primary IDFDB022811
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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(From WIKI). 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) [HMDB]
CAS Number14866-68-3
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
[ClO2(OH)]ChEBI
ChlorsaeureChEBI
HClO3ChEBI
CHLoric acidGenerator
Potassium chlorateMeSH
CHLoric acid, Potassium saltMeSH
CHLateGenerator
CHLic acidGenerator
[ClO3](-)ChEBI
ChlateGenerator
CHLate ionGenerator
Chlic acidGenerator
CHLic acid ionGenerator
Chlorate ionhmdb
Chloric acidhmdb
CHLORic acid ionGenerator
Chlorine oxideHMDB
ClO3(-)ChEBI
Predicted Properties
PropertyValueSource
Water Solubility137 g/LALOGPS
logP-1.2ALOGPS
logP0.041ChemAxon
logS0.21ALOGPS
pKa (Strongest Acidic)4.62ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity11.59 m³·mol⁻¹ChemAxon
Polarizability4.91 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaClHO3
IUPAC namechloric acid
InChI IdentifierInChI=1S/ClHO3/c2-1(3)4/h(H,2,3,4)
InChI KeyXTEGARKTQYYJKE-UHFFFAOYSA-N
Isomeric SMILESO[Cl](=O)=O
Average Molecular Weight84.459
Monoisotopic Molecular Weight83.961421605
Classification
Description Belongs to the class of inorganic compounds known as non-metal chlorates. These are inorganic non-metallic compounds containing a chlorate as its largest oxoanion.
KingdomInorganic compounds
Super ClassHomogeneous non-metal compounds
ClassNon-metal oxoanionic compounds
Sub ClassNon-metal chlorates
Direct ParentNon-metal chlorates
Alternative Parents
Substituents
  • Non-metal chlorate
  • Inorganic oxide
Molecular FrameworkNot Available
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-000x-9000000000-4734e18ab9c2e0f2f379Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-0006-9000000000-f34edf2856f4fc02c934Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-0006-9000000000-ed4046b040337db620d8Spectrum
NMRNot Available
ChemSpider ID94578
ChEMBL IDNot Available
KEGG Compound IDC01485
Pubchem Compound ID104770
Pubchem Substance IDNot Available
ChEBI ID49709
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB02036
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDChlorate
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference