ContaminantDB: 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 18:58:19 UTC

Update Date

2016-11-09 01:08:11 UTC

Accession Number

CHEM000195

Identification

Common Name

Arsenate

Class

Small Molecule

Description

The arsenate ion is AsO43−. An arsenate (compound) is any compound that contains this ion.The arsenic atom in arsenate has a valency of 5 and is also known as pentavalent arsenic or As[V].Arsenate resembles phosphate in many respects, since arsenic and phosphorus occur in the same group (column) of the periodic table. In acidic conditions arsenate exists as arsenic acid, H3AsO4;in weakly acid conditions it exists as dihydrogen arsenate ion, H2AsO4−; in weakly basic conditions it exists as hydrogen arsenate ion HAsO42−; and finally, in basic conditions, it exists as the arsenate ion AsO43−. Arsenate can replace inorganic phosphate in the step of glycolysis that produces 1,3-bisphosphoglycerate, yielding 1-arseno-3-phosphoglycerate instead. This molecule is unstable and quickly hydrolyzes, forming the next intermediate in the pathway, 3-phosphoglycerate. Therefore glycolysis proceeds, but the ATP molecule that would be generated from 1,3-bisphosphoglycerate is lost - arsenate is an uncoupler of glycolysis, explaining its toxicity.[1]. Some species of bacteria obtain their energy by oxidizing various fuels while reducing arsenates to form arsenites. The enzymes involved are known as arsenate reductases. In 2008, bacteria were discovered that employ a version of photosynthesis with arsenites as electron donors, producing arsenates (just like ordinary photosynthesis uses water as electron donor, producing molecular oxygen). The researchers conjectured that historically these photosynthesizing organisms produced the arsenates that allowed the arsenate-reducing bacteria to thrive. (Wikipedia). Arsenic acid is the chemical compound with the formula H3AsO4. More descriptively written as AsO(OH)3, this colorless acid is the arsenic analogue of phosphoric acid. Arsenate and phosphate salts behave very similarly. Arsenic acid as such has not been isolated, but only found in solution where it is largely ionized. Its hemihydrate form (H3AsO4_а__H2O) does form stable crystals. Crystalline samples dehydrate with condensation at 100 C.

Contaminant Sources

FooDB Chemicals
IARC Carcinogens Group 1
T3DB toxins

Contaminant Type

Arsenic Compound
Food Toxin
Industrial/Workplace Toxin
Inorganic Compound
Metabolite
Natural Compound
Pesticide
Pollutant

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[AsO(OH)3]	ChEBI
Arsoric acid	ChEBI
H3AsO4	ChEBI
Orthoarsenic acid	ChEBI
Arsate	Generator
Arsic acid	Generator
Orthoarsenate	Generator
Arsenic acid	Generator
Arsenate ion	HMDB
Arsenate ions	HMDB
Arsenate(3-)	HMDB
Arsorate	HMDB
ART	HMDB
Tetraoxidoarsenate(3-)	HMDB
Tetraoxoarsenate(3-)	HMDB
Tetraoxoarsenate(V)	HMDB
Metaarsenic acid	MeSH, HMDB
Orthoarsenic acid, dihydrate	MeSH, HMDB
Pyroarsenic acid	MeSH, HMDB
Arsenate	Generator

Chemical Formula

AsH₃O₄

Average Molecular Mass

141.943 g/mol

Monoisotopic Mass

141.925 g/mol

CAS Registry Number

15584-04-00

IUPAC Name

arsoric acid

Traditional Name

arsenic acid

SMILES

O[As](O)(O)=O

InChI Identifier

InChI=1S/AsH3O4/c2-1(3,4)5/h(H3,2,3,4,5)

InChI Key

DJHGAFSJWGLOIV-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of inorganic compounds known as miscellaneous arsenates. These are inorganic compounds in which the largest metallic oxoanion is arsenate, to which either no atom or a non metal atom is bonded.

Kingdom

Inorganic compounds

Super Class

Mixed metal/non-metal compounds

Class

Miscellaneous mixed metal/non-metals

Sub Class

Miscellaneous metallic oxoanionic compounds

Direct Parent

Miscellaneous arsenates

Alternative Parents

Substituents

Arsenate
Inorganic oxide
Inorganic salt
Inorganic metalloid salt
Inorganic arsenic compound

Molecular Framework

Not Available

External Descriptors

arsenic oxoacid (CHEBI:18231 )

Biological Properties

Status

Detected and Not Quantified

Origin

Exogenous

Cellular Locations

Acrosome
Cell surface
Cytoplasm
Cytosol
Endocytic Vesicle
Endoplasmic reticulum
Endosome
Extracellular
Microsome
Mitochondrial Matrix
Mitochondrial Membrane
Mitochondrion
Nuclear Membrane
Nucleolus
Peroxisome
Plasma Membrane
Ribosome
Soluble Fraction
Tubulin

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB Link	KEGG Link
Apoptosis	Not Available	map04210
Cell cycle	Not Available	map04110
Proteasome	Not Available	Not Available
Nucleotide Excision Repair	SMP00478	map03420
Oxidative phosphorylation	Not Available	map00190
Arachidonic Acid Metabolism	SMP00075	map00590
Insulin secretion	Not Available	map04911
Glutathione Metabolism	SMP00015	map00480
Base excision repair	Not Available	map03410
Ubiquitin mediated proteolysis	Not Available	map04120
Sulfur metabolism	Not Available	map00920
Endocytosis	Not Available	map04144
Dna replication	Not Available	map03030
Circadian rhythm	Not Available	map04710
Carbon Metabolism	Not Available	Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Solid

Appearance

White crystals.

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	465°C
Solubility	590 mg/mL [SHIU,WY et al. (1990)]

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	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	9.14 m³·mol⁻¹	ChemAxon
Polarizability	7.07 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

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dl-0900000000-0bf57018ef75d93c7ef9	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0900000000-5ca961b72dc240c15e90	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0900000000-9f9d45f54cae7c18d6d6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-1900000000-4e2cd225d3f37d0bf140	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-4dea009911cb3f4371c9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-1900000000-9bc9e4e3396a1ba0f3e4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-0900000000-5fa1856d78a4a52febc9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-006x-0900000000-c75179459a179f511194	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-006x-0900000000-bc3a4c3c71d7d94ab41f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-0900000000-7cba2bc739b490df9886	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0900000000-20a45e765f06b45fb030	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-006x-0900000000-90f7b12c0179ec857558	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-0900000000-285a424038c45e6477a5	Spectrum

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. 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 mainly absorbed by inhalation or ingestion, and to a lesser extent by dermal exposure. It is then distributed throughout the body, where it is reduced into arsenite, 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: 48 mg/kg (Oral, Rat) (11) LD50: 8 mg/kg (Intravenous, Rabbit) (12) LD50 in rabbits is 6 mg/kg (0.006 g/kg).

Lethal Dose

1, carcinogenic to humans. (8)

Carcinogenicity (IARC Classification)

1, carcinogenic to humans. (8)

Uses/Sources

Arsenic acid is used as a wood preservative, broad-spectrum biocide, and finishing agent for glass and metal. (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 and 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, and 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

HMDB0012190

FooDB ID

FDB028842

Phenol Explorer ID

Not Available

KNApSAcK ID