Barium oxalate (CHEM000953)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesTargets (21)XML
Record Information
Version1.0
Creation Date2009-06-19 21:58:19 UTC
Update Date2026-04-05 18:06:58 UTC
Accession NumberCHEM000953
Identification
Common NameBarium oxalate
ClassSmall Molecule
DescriptionBarium oxalate is a chemical compound of barium. Barium is a metallic alkaline earth metal with the symbol Ba, and atomic number 56. It never occurs in nature in its pure form due to its reactivity with air, but combines with other chemicals such as sulfur or carbon and oxygen to form barium compounds that may be found as minerals. (2)
Contaminant Sources
  • HPV EPA Chemicals
  • T3DB toxins
Contaminant Type
  • Barium Compound
  • Industrial/Workplace Toxin
  • Inorganic Compound
  • Organic Compound
  • Synthetic Compound
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Barium oxalic acidGenerator
Chemical FormulaC2BaO4
Average Molecular Mass225.346 g/mol
Monoisotopic Mass225.885 g/mol
CAS Registry Number516-02-9
IUPAC Namebarium(2+) ion oxalate
Traditional Namebarium(2+) ion oxalate
SMILES[Ba++].[O-]C(=O)C([O-])=O
InChI IdentifierInChI=1S/C2H2O4.Ba/c3-1(4)2(5)6;/h(H,3,4)(H,5,6);/q;+2/p-2
InChI KeyGXUARMXARIJAFV-UHFFFAOYSA-L
Chemical Taxonomy
Description belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassDicarboxylic acids and derivatives
Direct ParentDicarboxylic acids and derivatives
Alternative Parents
Substituents
  • Dicarboxylic acid or derivatives
  • Carboxylic acid salt
  • Carboxylic acid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic salt
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginExogenous
Cellular Locations
  • Cytoplasm
  • Extracellular
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateSolid
AppearanceWhite powder.
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
Solubility0.1 mg/mL [MERCK INDEX (1996); cold water]
Predicted Properties
PropertyValueSource
Water Solubility48.2 g/LALOGPS
logP0.1ALOGPS
logP-0.26ChemAxon
logS-0.76ALOGPS
pKa (Strongest Acidic)1.36ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area80.26 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity36.11 m³·mol⁻¹ChemAxon
Polarizability5.46 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0090000000-9a06ff24ed3e52c6eb98Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0090000000-9a06ff24ed3e52c6eb98Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0090000000-9a06ff24ed3e52c6eb98Spectrum
Toxicity Profile
Route of ExposureOral (2) ; inhalation (2)
Mechanism of ToxicityBarium is a competitive potassium channel antagonist that blocks the passive efflux of intracellular potassium, resulting in a shift of potassium from extracellular to intracellular compartments. The intracellular translocation of potassium results in a decreased resting membrane potential, making the muscle fibers electrically unexcitable and causing paralysis. Some of these barium's effects may also be due to barium induced neuromuscular blockade and membrane depolarization. (2)
MetabolismBarium compounds are absorbed via ingestion and inhalation, the extent of which depends on the individual compound. In the body, the majority of the barium is found in the bone, while small amounts exists in the muscle, adipose, skin, and connective tissue. Barium is not metabolized in the body, but it may be transported or incorporated into complexes or tissues. Barium is excreted in the urine and faeces. (2)
Toxicity ValuesNot Available
Lethal Dose1 to 15 grams for an adult human (barium salts). (3)
Carcinogenicity (IARC Classification)No indication of carcinogenicity to humans (not listed by IARC).
Uses/SourcesNot Available
Minimum Risk LevelIntermediate Oral: 0.2 mg/kg/day (1) Chronic Oral: 0.2 mg/kg/day (1)
Health EffectsThe health effects of the different barium compounds depend on how well the compound dissolves in water or the stomach contents. At low doses, barium acts as a muscle stimulant, while higher doses affect the nervous system, causing cardiac irregularities, tremors, weakness, anxiety, dyspnea, paralysisand possibly death. Barium may also cause gastrointestinal disturbances, damage the kidneys and cause decreases in body weight. (2)
SymptomsIngesting excess barium may cause vomiting, abdominal cramps, diarrhea, difficulties in breathing, increased or decreased blood pressure, numbness around the face, and muscle weakness. High levels may result in changes in heart rhythm or paralysis and possibly death. (2)
TreatmentIntravenous infusion of potassium often relieves many of the symptoms of barium toxicity. (2)
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkBarium oxalate
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available