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Record Information
Version1.0
Creation Date2009-03-06 18:58:19 UTC
Update Date2016-11-09 01:08:11 UTC
Accession NumberCHEM000195
Identification
Common NameArsenate
ClassSmall Molecule
DescriptionThe 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
Thumb
Synonyms
ValueSource
[AsO(OH)3]ChEBI
Arsoric acidChEBI
H3AsO4ChEBI
Orthoarsenic acidChEBI
ArsateGenerator
Arsic acidGenerator
OrthoarsenateGenerator
Arsenic acidGenerator
Arsenate ionHMDB
Arsenate ionsHMDB
Arsenate(3-)HMDB
ArsorateHMDB
ARTHMDB
Tetraoxidoarsenate(3-)HMDB
Tetraoxoarsenate(3-)HMDB
Tetraoxoarsenate(V)HMDB
Metaarsenic acidHMDB
Orthoarsenic acid, dihydrateHMDB
Pyroarsenic acidHMDB
ArsenateGenerator
Chemical FormulaAsH3O4
Average Molecular Mass141.943 g/mol
Monoisotopic Mass141.925 g/mol
CAS Registry Number15584-04-00
IUPAC Namearsoric acid
Traditional Namearsenic acid
SMILESO[As](O)(O)=O
InChI IdentifierInChI=1S/AsH3O4/c2-1(3,4)5/h(H3,2,3,4,5)
InChI KeyDJHGAFSJWGLOIV-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.
KingdomInorganic compounds
Super ClassMixed metal/non-metal compounds
ClassMiscellaneous mixed metal/non-metals
Sub ClassMiscellaneous metallic oxoanionic compounds
Direct ParentMiscellaneous arsenates
Alternative Parents
Substituents
  • Arsenate
  • Inorganic oxide
  • Inorganic salt
  • Inorganic metalloid salt
  • Inorganic arsenic compound
Molecular FrameworkNot Available
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginExogenous
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 LocationsNot Available
Tissue LocationsNot Available
Pathways
NameSMPDB LinkKEGG Link
ApoptosisNot Availablemap04210
Cell cycleNot Availablemap04110
ProteasomeNot AvailableNot Available
Nucleotide Excision RepairSMP00478 map03420
Oxidative phosphorylationNot Availablemap00190
Arachidonic Acid MetabolismSMP00075 map00590
Insulin secretionNot Availablemap04911
Glutathione MetabolismSMP00015 map00480
Base excision repairNot Availablemap03410
Ubiquitin mediated proteolysisNot Availablemap04120
Sulfur metabolismNot Availablemap00920
EndocytosisNot Availablemap04144
Dna replicationNot Availablemap03030
Circadian rhythmNot Availablemap04710
Carbon MetabolismNot AvailableNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateSolid
AppearanceWhite crystals.
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling Point465°C
Solubility590 mg/mL [SHIU,WY et al. (1990)]
Predicted Properties
PropertyValueSource
logP-1.2ChemAxon
pKa (Strongest Acidic)3.15ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area77.76 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity9.14 m³·mol⁻¹ChemAxon
Polarizability7.07 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSsplash10-00dl-0900000000-0bf57018ef75d93c7ef9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-5ca961b72dc240c15e90View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0900000000-9f9d45f54cae7c18d6d6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-1900000000-4e2cd225d3f37d0bf140View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-4dea009911cb3f4371c9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-1900000000-9bc9e4e3396a1ba0f3e4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-0900000000-5fa1856d78a4a52febc9View in MoNA
Toxicity Profile
Route of ExposureOral (7) ; inhalation (7) ; dermal (7)
Mechanism of ToxicityArsenic 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. (4, 3)
MetabolismArsenic 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. (8)
Toxicity ValuesLD50: 48 mg/kg (Oral, Rat) (5) LD50: 8 mg/kg (Intravenous, Rabbit) (6) LD50 in rabbits is 6 mg/kg (0.006 g/kg).
Lethal Dose1, carcinogenic to humans. (11)
Carcinogenicity (IARC Classification)1, carcinogenic to humans. (11)
Uses/SourcesArsenic acid is used as a wood preservative, broad-spectrum biocide, and finishing agent for glass and metal. (12)
Minimum Risk LevelAcute Oral: 0.005 mg/kg/day (10) Chronic Oral: 0.0003 mg/kg/day (10) Chronic Inhalation: 0.01 mg/m3 (10)
Health EffectsArsenic 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. (4, 8)
SymptomsExposure 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.
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. (8)
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0012190
FooDB IDFDB028842
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDARSENATE
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkArsenate
Chemspider ID229
ChEBI ID18231
PubChem Compound ID234
Kegg Compound IDC01478
YMDB IDNot Available
ECMDB IDECMDB21394
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available