Record Information
Version2.0
Creation Date2009-06-22 16:08:39 UTC
Update Date2014-12-24 20:24:41 UTC
Accession NumberT3D1816
Identification
Common NameSodium selenate
ClassSmall Molecule
DescriptionSodium selenate is a chemical compound of selenide. It is used as a mineral supplement. Selenium is a nonmetal element with the atomic number 34 and the chemical symbol Se. Selenium rarely occurs in its elemental state in nature and is usually found in sulfide ores such as pyrite, partially replacing the sulfur in the ore matrix. It may also be found in silver, copper, lead, and nickel minerals. Though selenium salts are toxic in large amounts, trace amounts of the element are necessary for cellular function in most animals, forming the active center of the enzymes glutathione peroxidase, thioredoxin reductase, and three known deiodinase enzymes. (4, 5)
Compound Type
  • Household Toxin
  • Inorganic Compound
  • Pollutant
  • Selenium Compound
  • Synthetic Compound
Chemical Structure
Thumb
Synonyms
Synonym
Caswell No. 791
Disodium selenate
Natriumseleniat
Sel-tox SSO2 and SS-20
Selenic acid (H2seo4), disodium salt
Selenic acid, disodium salt
Sodium selenic acid
Sodium selenium oxide
Sodium selenium oxide (Na2SeO4)
Chemical FormulaNa2O4Se
Average Molecular Mass188.940 g/mol
Monoisotopic Mass189.876 g/mol
CAS Registry Number13410-01-0
IUPAC Namedisodium selenate
Traditional Namedisodium selenate
SMILES[Na+].[Na+].[O-][Se]([O-])(=O)=O
InChI IdentifierInChI=1S/2Na.H2O4Se/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2
InChI KeyInChIKey=MHQOTKLEMKRJIR-UHFFFAOYSA-L
Chemical Taxonomy
Description belongs to the class of inorganic compounds known as alkali metal selenates. These are inorganic compounds in which the largest oxoanion is selenate, and in which the heaviest atom not in an oxoanion is an alkali metal.
KingdomInorganic compounds
Super ClassMixed metal/non-metal compounds
ClassAlkali metal oxoanionic compounds
Sub ClassAlkali metal selenates
Direct ParentAlkali metal selenates
Alternative Parents
Substituents
  • Alkali metal selenate
  • Inorganic sodium salt
  • Inorganic oxide
  • Inorganic salt
Molecular FrameworkNot Available
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginExogenous
Cellular Locations
  • Cytoplasm
  • Extracellular
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
Applications
Biological Roles
Chemical Roles
Physical Properties
StateSolid
AppearanceWhite powder.
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
LogPNot Available
Predicted Properties
PropertyValueSource
logP-1.6ChemAxon
pKa (Strongest Acidic)10.28ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area80.26 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity18.89 m³·mol⁻¹ChemAxon
Polarizability6.12 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-0900000000-794bc77b4f642afc49b62017-08-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-f968c3aa06ff048f6e3b2019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0900000000-d83428135a987d7b86de2019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-3900000000-31f0cc4d47df2d5f81ae2019-02-22View Spectrum
Toxicity Profile
Route of ExposureOral (3) ; inhalation (3) ; dermal (3)
Mechanism of ToxicitySelenium readily substitutes for sulfur in biomolecules and in many biochemical reactions, especially when the concentration of selenium is high and the concentration of sulfur is low. Inactivation of the sulfhydryl enzymes necessary for oxidative reactions in cellular respiration, through effects on mitochondrial and microsomal electron transport, might contribute to acute selenium toxicity. Selenomethionine (a common organic selenium compound) also appears to randomly substitute for methionine in protein synthesis. This substitution may affect the structure and functionability of the protein, for example, by altering disulfide bridges. Inorganic forms of selenium appear to react with tissue thiols by redox catalysis, resulting in formation of reactive oxygen species and causing damage by oxidative stress. (3)
MetabolismSelenium may be absorbed through inhalation and ingestion, while some selenium compounds may also be absorbed dermally. Once in the body, selenium is distributed mainly to the liver and kidney. Selenium is an essential micronutrient and is a component of glutathione peroxidase, iodothyronine 5'-deiodinases, and thioredoxin reductase. Organic selenium is first metabolized into inorganic selenium. Inorganic selenium is reduced stepwise to the intermediate hydrogen selenide, which is either incorporated into selenoproteins after being transformed to selenophosphate and selenocysteinyl tRNA or excreted into the urine after being transformed into methylated metabolites of selenide. Elemental selenium is also methylated before excretion. Selenium is primarily eliminated in the urine and feces, but certain selenium compounds may also be exhaled. (3)
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)3, not classifiable as to its carcinogenicity to humans. (2)
Uses/SourcesSodium selenate is used as a mineral supplement. (5)
Minimum Risk LevelChronic Oral: 0.005 mg/kg/day (1)
Health EffectsChronic oral exposure to high concentrations of selenium compounds can produce a disease called selenosis. The major signs of selenosis are hair loss, nail brittleness, and neurological abnormalities (such as numbness and other odd sensations in the extremities). Animal studies have shown that selenium may also affect sperm production and the female reproductive cycle. (3)
SymptomsShort-term oral exposure to high concentrations of selenium may cause nausea, vomiting, and diarrhea. Brief exposures to high levels of elemental selenium or selenium dioxide in air can result in respiratory tract irritation, bronchitis, difficulty breathing, and stomach pains. Longer-term exposure to either of these air-borne forms can cause respiratory irritation, bronchial spasms, and coughing. (3)
TreatmentEYES: irrigate opened eyes for several minutes under running water. INGESTION: do not induce vomiting. Rinse mouth with water (never give anything by mouth to an unconscious person). Seek immediate medical advice. SKIN: should be treated immediately by rinsing the affected parts in cold running water for at least 15 minutes, followed by thorough washing with soap and water. If necessary, the person should shower and change contaminated clothing and shoes, and then must seek medical attention. INHALATION: supply fresh air. If required provide artificial respiration.
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
PubChem Compound ID25960
ChEMBL IDCHEMBL114503
ChemSpider ID24185
KEGG IDNot Available
UniProt IDNot Available
OMIM ID
ChEBI ID77775
BioCyc IDNot Available
CTD IDC021747
Stitch IDSodium selenate
PDB IDNot Available
ACToR IDNot Available
Wikipedia LinkNot Available
References
Synthesis ReferenceNot Available
MSDST3D1816.pdf
General References
  1. ATSDR - Agency for Toxic Substances and Disease Registry (2001). Minimal Risk Levels (MRLs) for Hazardous Substances. U.S. Public Health Service in collaboration with U.S. Environmental Protection Agency (EPA). [Link]
  2. International Agency for Research on Cancer (2014). IARC Monographs on the Evaluation of Carcinogenic Risks to Humans. [Link]
  3. ATSDR - Agency for Toxic Substances and Disease Registry (2003). Toxicological profile for selenium. U.S. Public Health Service in collaboration with U.S. Environmental Protection Agency (EPA). [Link]
  4. Wikipedia. Selenium. Last Updated 7 June 2009. [Link]
  5. Wikipedia. Sodium selenate. Last Updated 6 March 2009. [Link]
Gene Regulation
Up-Regulated GenesNot Available
Down-Regulated GenesNot Available

Targets

General Function:
Zinc ion binding
Specific Function:
Essential for bone resorption and osteoclast differentiation (By similarity). Reversible hydration of carbon dioxide. Can hydrate cyanamide to urea. Involved in the regulation of fluid secretion into the anterior chamber of the eye. Contributes to intracellular pH regulation in the duodenal upper villous epithelium during proton-coupled peptide absorption. Stimulates the chloride-bicarbonate exchange activity of SLC26A6.
Gene Name:
CA2
Uniprot ID:
P00918
Molecular Weight:
29245.895 Da
Binding/Activity Constants
TypeValueAssay TypeAssay Source
Inhibitory112000 uMNot AvailableBindingDB 50130701
References
  1. Innocenti A, Scozzafava A, Supuran CT: Carbonic anhydrase inhibitors. Inhibition of cytosolic isoforms I, II, III, VII and XIII with less investigated inorganic anions. Bioorg Med Chem Lett. 2009 Apr 1;19(7):1855-7. doi: 10.1016/j.bmcl.2009.02.088. Epub 2009 Feb 26. [19269822 ]
  2. Burghout P, Vullo D, Scozzafava A, Hermans PW, Supuran CT: Inhibition of the beta-carbonic anhydrase from Streptococcus pneumoniae by inorganic anions and small molecules: Toward innovative drug design of antiinfectives? Bioorg Med Chem. 2011 Jan 1;19(1):243-8. doi: 10.1016/j.bmc.2010.11.031. Epub 2010 Dec 14. [21163660 ]
  3. Vullo D, Nishimori I, Minakuchi T, Scozzafava A, Supuran CT: Inhibition studies with anions and small molecules of two novel beta-carbonic anhydrases from the bacterial pathogen Salmonella enterica serovar Typhimurium. Bioorg Med Chem Lett. 2011 Jun 15;21(12):3591-5. doi: 10.1016/j.bmcl.2011.04.105. Epub 2011 Apr 28. [21570835 ]
  4. Ohradanova A, Vullo D, Pastorekova S, Pastorek J, Jackson DJ, Worheide G, Supuran CT: Anion inhibition studies of an alpha-carbonic anhydrase from the living fossil Astrosclera willeyana. Bioorg Med Chem Lett. 2012 Feb 1;22(3):1314-6. doi: 10.1016/j.bmcl.2011.12.085. Epub 2011 Dec 23. [22227210 ]
  5. Vullo D, De Luca V, Scozzafava A, Carginale V, Rossi M, Supuran CT, Capasso C: Anion inhibition studies of the fastest carbonic anhydrase (CA) known, the extremo-CA from the bacterium Sulfurihydrogenibium azorense. Bioorg Med Chem Lett. 2012 Dec 1;22(23):7142-5. doi: 10.1016/j.bmcl.2012.09.065. Epub 2012 Sep 27. [23072866 ]
  6. Monti SM, De Simone G, Dathan NA, Ludwig M, Vullo D, Scozzafava A, Capasso C, Supuran CT: Kinetic and anion inhibition studies of a beta-carbonic anhydrase (FbiCA 1) from the C4 plant Flaveria bidentis. Bioorg Med Chem Lett. 2013 Mar 15;23(6):1626-30. doi: 10.1016/j.bmcl.2013.01.087. Epub 2013 Jan 30. [23414801 ]
  7. Vullo D, Isik S, Del Prete S, De Luca V, Carginale V, Scozzafava A, Supuran CT, Capasso C: Anion inhibition studies of the alpha-carbonic anhydrase from the pathogenic bacterium Vibrio cholerae. Bioorg Med Chem Lett. 2013 Mar 15;23(6):1636-8. doi: 10.1016/j.bmcl.2013.01.084. Epub 2013 Jan 29. [23414807 ]
General Function:
Zinc ion binding
Specific Function:
Reversible hydration of carbon dioxide. Can hydrates cyanamide to urea.
Gene Name:
CA1
Uniprot ID:
P00915
Molecular Weight:
28870.0 Da
Binding/Activity Constants
TypeValueAssay TypeAssay Source
Inhibitory118000 uMNot AvailableBindingDB 50130701
References
  1. Innocenti A, Scozzafava A, Supuran CT: Carbonic anhydrase inhibitors. Inhibition of cytosolic isoforms I, II, III, VII and XIII with less investigated inorganic anions. Bioorg Med Chem Lett. 2009 Apr 1;19(7):1855-7. doi: 10.1016/j.bmcl.2009.02.088. Epub 2009 Feb 26. [19269822 ]
  2. Burghout P, Vullo D, Scozzafava A, Hermans PW, Supuran CT: Inhibition of the beta-carbonic anhydrase from Streptococcus pneumoniae by inorganic anions and small molecules: Toward innovative drug design of antiinfectives? Bioorg Med Chem. 2011 Jan 1;19(1):243-8. doi: 10.1016/j.bmc.2010.11.031. Epub 2010 Dec 14. [21163660 ]
  3. Vullo D, Nishimori I, Minakuchi T, Scozzafava A, Supuran CT: Inhibition studies with anions and small molecules of two novel beta-carbonic anhydrases from the bacterial pathogen Salmonella enterica serovar Typhimurium. Bioorg Med Chem Lett. 2011 Jun 15;21(12):3591-5. doi: 10.1016/j.bmcl.2011.04.105. Epub 2011 Apr 28. [21570835 ]
  4. Ohradanova A, Vullo D, Pastorekova S, Pastorek J, Jackson DJ, Worheide G, Supuran CT: Anion inhibition studies of an alpha-carbonic anhydrase from the living fossil Astrosclera willeyana. Bioorg Med Chem Lett. 2012 Feb 1;22(3):1314-6. doi: 10.1016/j.bmcl.2011.12.085. Epub 2011 Dec 23. [22227210 ]
  5. Vullo D, De Luca V, Scozzafava A, Carginale V, Rossi M, Supuran CT, Capasso C: Anion inhibition studies of the fastest carbonic anhydrase (CA) known, the extremo-CA from the bacterium Sulfurihydrogenibium azorense. Bioorg Med Chem Lett. 2012 Dec 1;22(23):7142-5. doi: 10.1016/j.bmcl.2012.09.065. Epub 2012 Sep 27. [23072866 ]
  6. Vullo D, Isik S, Del Prete S, De Luca V, Carginale V, Scozzafava A, Supuran CT, Capasso C: Anion inhibition studies of the alpha-carbonic anhydrase from the pathogenic bacterium Vibrio cholerae. Bioorg Med Chem Lett. 2013 Mar 15;23(6):1636-8. doi: 10.1016/j.bmcl.2013.01.084. Epub 2013 Jan 29. [23414807 ]
General Function:
Zinc ion binding
Specific Function:
Reversible hydration of carbon dioxide. May stimulate the sodium/bicarbonate transporter activity of SLC4A4 that acts in pH homeostasis. It is essential for acid overload removal from the retina and retina epithelium, and acid release in the choriocapillaris in the choroid.
Gene Name:
CA4
Uniprot ID:
P22748
Molecular Weight:
35032.075 Da
Binding/Activity Constants
TypeValueAssay TypeAssay Source
Inhibitory138000 uMNot AvailableBindingDB 50130701
References
  1. Innocenti A, Scozzafava A, Supuran CT: Carbonic anhydrase inhibitors. Inhibition of cytosolic isoforms I, II, III, VII and XIII with less investigated inorganic anions. Bioorg Med Chem Lett. 2009 Apr 1;19(7):1855-7. doi: 10.1016/j.bmcl.2009.02.088. Epub 2009 Feb 26. [19269822 ]
General Function:
Zinc ion binding
Specific Function:
Reversible hydration of carbon dioxide.
Gene Name:
CA7
Uniprot ID:
P43166
Molecular Weight:
29658.235 Da
Binding/Activity Constants
TypeValueAssay TypeAssay Source
Inhibitory215000 uMNot AvailableBindingDB 50130701
References
  1. Innocenti A, Scozzafava A, Supuran CT: Carbonic anhydrase inhibitors. Inhibition of cytosolic isoforms I, II, III, VII and XIII with less investigated inorganic anions. Bioorg Med Chem Lett. 2009 Apr 1;19(7):1855-7. doi: 10.1016/j.bmcl.2009.02.088. Epub 2009 Feb 26. [19269822 ]