Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB110239
Identification
Name: arsenate
Description:An arsenate ion resulting from the removal of two protons from arsenic acid.
Structure
Thumb
Synonyms:
  • inorganic arsenate
  • orthoarsenate
  • AsO43-
Chemical Formula: HO4As
Average Molecular Weight: 139.93
Monoisotopic Molecular Weight: 141.9247299847
InChI Key: DJHGAFSJWGLOIV-UHFFFAOYSA-L
InChI: InChI=1S/AsH3O4/c2-1(3,4)5/h(H3,2,3,4,5)/p-2
CAS number: 15584-04-0
IUPAC Name:hydrogen arsenate
Traditional IUPAC Name: arsenic acid
SMILES:[As](=O)(O)([O-])[O-]
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of chemical entities 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 Chemical entities
Super ClassInorganic compounds
Class Mixed metal/non-metal compounds
Sub ClassMiscellaneous mixed metal/non-metals
Direct Parent Miscellaneous arsenates
Alternative Parents
Substituents
  • Arsenate
  • Inorganic oxide
  • Inorganic salt
  • Inorganic metalloid salt
  • Inorganic arsenic compound
Molecular Framework Not Available
External Descriptors
Physical Properties
State: Solid
Charge:-2
Melting point: Not Available
Experimental Properties:
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-1.2ChemAxon
pKa (Strongest Acidic)3.15ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area77.76 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity9.14 m3·mol-1ChemAxon
Polarizability7.07 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations: Not Available
Reactions:
Pathways:
  • arsenate detoxification II (glutaredoxin)PWY-4621
    Spectra
    Spectra:
    Spectrum TypeDescriptionSplash Key
    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
    References
    References: Not Available
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    CAS7778-39-4
    ChEBI48597
    ChemSpider228
    HMDBHMDB12190
    IAF126037686
    KEGGC01478
    PubChem233