Showing metabocard for Arsenate (BMDB0012190)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-10-03 18:33:55 UTC
Update Date2020-04-22 15:48:58 UTC
BMDB IDBMDB0012190
Secondary Accession Numbers
  • BMDB12190
Metabolite Identification
Common NameArsenate
DescriptionArsenate, also known as orthoarsenic acid or [aso(OH)3], 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. Arsenate exists in all living organisms, ranging from bacteria to humans. Arsenate is formally rated as a carcinogen (by IARC 1) and is also a potentially toxic compound. Based on a literature review a significant number of articles have been published on Arsenate.
Structure
Thumb
MOLSDFPDBSMILESInChI
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 acidMeSH, HMDB
Orthoarsenic acid, dihydrateMeSH, HMDB
Pyroarsenic acidMeSH, HMDB
ArsenateGenerator
Chemical FormulaAsH3O4
Average Molecular Weight141.943
Monoisotopic Molecular Weight141.924730001
IUPAC Namearsoric acid
Traditional Namearsenic acid
CAS Registry Number15584-04-0
SMILES
O[As](O)(O)=O
InChI Identifier
InChI=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
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateSolid
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 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity9.14 m³·mol⁻¹ChemAxon
Polarizability7.07 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dl-0900000000-0bf57018ef75d93c7ef9View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
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
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-006x-0900000000-c75179459a179f511194View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-006x-0900000000-bc3a4c3c71d7d94ab41fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-0900000000-7cba2bc739b490df9886View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-20a45e765f06b45fb030View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006x-0900000000-90f7b12c0179ec857558View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-0900000000-285a424038c45e6477a5View in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0012190
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB028842
KNApSAcK IDNot Available
Chemspider ID229
KEGG Compound IDC01478
BioCyc IDARSENATE
BiGG IDNot Available
Wikipedia LinkArsenate
METLIN IDNot Available
PubChem Compound234
PDB IDNot Available
ChEBI ID18231
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available