ContaminantDB: Calcium arsenate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (44)XML

Record Information

Version

1.0

Creation Date

2009-03-06 18:58:21 UTC

Update Date

2016-11-09 01:08:11 UTC

Accession Number

CHEM000210

Identification

Common Name

Calcium arsenate

Class

Small Molecule

Description

Calcium arsenate is a chemical compound or arsenic, made especially toxic by its high solubility in water. (9)

Contaminant Sources

Clean Air Act Chemicals
IARC Carcinogens Group 1
T3DB toxins

Contaminant Type

Arsenic Compound
Inorganic Compound
Pesticide
Pollutant
Synthetic Compound

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Calcium arsenic acid	Generator

Chemical Formula

As₂Ca₃O₈

Average Molecular Mass

398.072 g/mol

Monoisotopic Mass

397.690 g/mol

CAS Registry Number

7778-44-1

IUPAC Name

tricalcium diarsorate

Traditional Name

tricalcium diarsenate

SMILES

[Ca++].[Ca++].[Ca++].[O-][As]([O-])([O-])=O.[O-][As]([O-])([O-])=O

InChI Identifier

InChI=1S/2AsH3O4.3Ca/c2*2-1(3,4)5;;;/h2*(H3,2,3,4,5);;;/q;;3*+2/p-6

InChI Key

RMBBSOLAGVEUSI-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.

Kingdom

Inorganic compounds

Super Class

Mixed metal/non-metal compounds

Class

Alkaline earth metal oxoanionic compounds

Sub Class

Alkaline earth metal arsenates

Direct Parent

Alkaline 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 Framework

Not Available

External Descriptors

Arsenical insecticides (C18647 )

Biological Properties

Status

Detected and Not Quantified

Origin

Exogenous

Cellular Locations

Cytoplasm
Extracellular

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Solid

Appearance

Colorless solid.

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
logP	-1.2	ChemAxon
pKa (Strongest Acidic)	3.15	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	86.25 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	5.77 m³·mol⁻¹	ChemAxon
Polarizability	6.3 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

Toxicity Profile

Route of Exposure

Oral (4) ; inhalation (4) ; dermal (4)

Mechanism of Toxicity

Arsenic 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. (10, 3)

Metabolism

Arsenic 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. (5)

Toxicity Values

LD50: 20 mg/kg (Oral, Rat) (11) LD50: 2400 mg/kg (Dermal, Rat) (11)

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

1, carcinogenic to humans. (8)

Uses/Sources

Calcium arsenate is used as a pesticide. (9)

Minimum Risk Level

Acute Oral: 0.005 mg/kg/day (7) Chronic Oral: 0.0003 mg/kg/day (7) Chronic Inhalation: 0.01 mg/m3 (7)

Health Effects

Arsenic 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. (10, 5)

Symptoms

Exposure 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.

Treatment

Arsenic 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. (5)

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Calcium arsenate

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

24501

Kegg Compound ID

C18647

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Calcium arsenate (CHEM000210)

Structure for CHEM000210: Calcium arsenate