Metabolite Arsenic acid

Name
Arsenic acid
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
N7CIZ75ZPN
CAS number
Not Available
Weight
Average: 141.943
Monoisotopic: 141.924730001
Chemical Formula
AsH3O4
InChI Key
DJHGAFSJWGLOIV-UHFFFAOYSA-N
InChI
InChI=1S/AsH3O4/c2-1(3,4)5/h(H3,2,3,4,5)
IUPAC Name
arsoric acid
SMILES
O[As](O)(O)=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-00dl-0900000000-0bf57018ef75d93c7ef9
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-006x-0900000000-16c8e2e38f47e99e551b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0900000000-9899b2bde5eed9e8b832
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dl-0900000000-1c3631b2173ca6437304
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0900000000-b856898ee993168f9b16
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0900000000-74dbc3b242a1f651997c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00dl-0900000000-bdb2ad9685ff4c2c8a40
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-98.5189762
predicted
DarkChem Lite v0.1.0
Human Metabolome Database
HMDB0012190
KEGG Compound
C01478
ChemSpider
229
ChEBI
18231
ChEMBL
CHEMBL2374288
Wikipedia
Arsenic_acid
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 FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon