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Record Information
Version1.0
Creation Date2009-03-06 18:58:21 UTC
Update Date2016-11-09 01:08:11 UTC
Accession NumberCHEM000210
Identification
Common NameCalcium arsenate
ClassSmall Molecule
DescriptionCalcium arsenate is a chemical compound or arsenic, made especially toxic by its high solubility in water. (11)
Contaminant Sources
  • Clean Air Act Chemicals
  • IARC Carcinogens Group 1
  • T3DB toxins
Contaminant Type
  • Arsenic Compound
  • Inorganic Compound
  • Pesticide
  • Pollutant
  • Synthetic Compound
Chemical Structure
Thumb
Synonyms
ValueSource
Calcium arsenic acidGenerator
Chemical FormulaAs2Ca3O8
Average Molecular Mass398.072 g/mol
Monoisotopic Mass397.690 g/mol
CAS Registry Number7778-44-1
IUPAC Nametricalcium diarsorate
Traditional Nametricalcium diarsenate
SMILES[Ca++].[Ca++].[Ca++].[O-][As]([O-])([O-])=O.[O-][As]([O-])([O-])=O
InChI IdentifierInChI=1S/2AsH3O4.3Ca/c2*2-1(3,4)5;;;/h2*(H3,2,3,4,5);;;/q;;3*+2/p-6
InChI KeyRMBBSOLAGVEUSI-UHFFFAOYSA-H
Chemical Taxonomy
Description belongs to the class of inorganic compounds known as alkaline earth metal arsenates. These are inorganic compounds in which the largest oxoanion is arsenate, and in which the heaviest atom not in an oxoanion is a lanthanide.
KingdomInorganic compounds
Super ClassMixed metal/non-metal compounds
ClassAlkaline earth metal oxoanionic compounds
Sub ClassAlkaline earth metal arsenates
Direct ParentAlkaline earth metal arsenates
Alternative Parents
Substituents
  • Arsenate
  • Alkaline earth metal arsenate
  • Inorganic calcium salt
  • Inorganic oxide
  • Inorganic salt
  • Inorganic metalloid salt
  • Inorganic arsenic compound
Molecular FrameworkNot Available
External Descriptors
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
AppearanceColorless solid.
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
logP-1.2ChemAxon
pKa (Strongest Acidic)3.15ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area86.25 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity5.77 m³·mol⁻¹ChemAxon
Polarizability6.3 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
Toxicity Profile
Route of ExposureOral (6) ; inhalation (6) ; dermal (6)
Mechanism of ToxicityArsenic and its metabolites disrupt ATP production through several mechanisms. At the level of the citric acid cycle, arsenic inhibits pyruvate dehydrogenase and by competing with phosphate it uncouples oxidative phosphorylation, thus inhibiting energy-linked reduction of NAD+, mitochondrial respiration, and ATP synthesis. Hydrogen peroxide production is also increased, which might form reactive oxygen species and oxidative stress. Arsenic's carginogenicity is influenced by the arsenical binding of tubulin, which results in aneuploidy, polyploidy and mitotic arrests. The binding of other arsenic protein targets may also cause altered DNA repair enzyme activity, altered DNA methylation patterns and cell proliferation. (4, 3)
MetabolismArsenic is absorbed mainly by inhalation or ingestion, as to a lesser extent, dermal exposure. It is then distributed throughout the body, where it is reduced into arsenite if necessary, then methylated into monomethylarsenic (MMA) and dimethylarsenic acid (DMA) by arsenite methyltransferase. Arsenic and its metabolites are primarily excreted in the urine. Arsenic is known to induce the metal-binding protein metallothionein, which decreases the toxic effects of arsenic and other metals by binding them and making them biologically inactive, as well as acting as an antioxidant. (7)
Toxicity ValuesLD50: 20 mg/kg (Oral, Rat) (5) LD50: 2400 mg/kg (Dermal, Rat) (5)
Lethal DoseNot Available
Carcinogenicity (IARC Classification)1, carcinogenic to humans. (10)
Uses/SourcesCalcium arsenate is used as a pesticide. (11)
Minimum Risk LevelAcute Oral: 0.005 mg/kg/day (9) Chronic Oral: 0.0003 mg/kg/day (9) Chronic Inhalation: 0.01 mg/m3 (9)
Health EffectsArsenic poisoning can lead to death from multi-system organ failure, probably from necrotic cell death, not apoptosis. Arsenic is also a known carcinogen, especially in skin, liver, bladder and lung cancers. (4, 7)
SymptomsExposure to lower levels of arsenic can cause nausea and vomiting, decreased production of red and white blood cells, abnormal heart rhythm, damage to blood vessels.
TreatmentArsenic poisoning can be treated by chelation therapy, using chelating agents such as dimercaprol, EDTA or DMSA. Charcoal tablets may also be used for less severe cases. In addition, maintaining a diet high in sulfur helps eliminate arsenic from the body. (7)
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 LinkCalcium arsenate
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID24501
Kegg Compound IDC18647
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available