Metabolite Dimethylarsinic acid

Name
Dimethylarsinic acid
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 137.9974
Monoisotopic: 137.966200885
Chemical Formula
C2H7AsO2
InChI Key
OGGXGZAMXPVRFZ-UHFFFAOYSA-N
InChI
InChI=1S/C2H7AsO2/c1-3(2,4)5/h1-2H3,(H,4,5)
IUPAC Name
dimethylarsinic acid
SMILES
C[As](C)(O)=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-00di-0900000000-aacd14a23122c6fead4f
Mass Spectrum (Electron Ionization)MSsplash10-0596-6900000000-c094738db14b7209da38
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0900000000-70361f9dbc9f7e384a8a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0900000000-06944191f65919cd01b8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0900000000-2633ecaf1c5369082c27
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00dr-0900000000-f28a45f81ac41fa74396
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0uk9-0900000000-5747914faade7ea6aec2
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0900000000-51e061d34ab26b4c48ef
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0900000000-70361f9dbc9f7e384a8a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0900000000-2633ecaf1c5369082c27
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0900000000-06944191f65919cd01b8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0uk9-0900000000-5747914faade7ea6aec2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00dr-0900000000-f28a45f81ac41fa74396
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0900000000-51e061d34ab26b4c48ef
1H NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-99.6002953
predicted
DarkChem Lite v0.1.0
[M-H]-99.5829953
predicted
DarkChem Lite v0.1.0
[M-H]-99.5974953
predicted
DarkChem Lite v0.1.0
[M-H]-99.6002953
predicted
DarkChem Lite v0.1.0
[M-H]-99.5829953
predicted
DarkChem Lite v0.1.0
[M-H]-99.5974953
predicted
DarkChem Lite v0.1.0
Human Metabolome Database
HMDB0011625
KEGG Compound
C07308
ChemSpider
2418
ChEBI
48765
ChEMBL
CHEMBL1231644
PDBe Ligand
CAD
Wikipedia
Cacodylic_acid
Predicted Properties
PropertyValueSource
Water Solubility255.0 mg/mLALOGPS
logP-0.48ALOGPS
logP-0.33Chemaxon
logS0.27ALOGPS
pKa (Strongest Acidic)6.22Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area37.3 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity15.9 m3·mol-1Chemaxon
Polarizability9.18 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon