Record Information
Version1.0
Creation date2011-09-21 01:46:59 UTC
Update date2015-07-21 06:59:34 UTC
Primary IDFDB028898
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMethylarsonite
DescriptionMethylarsonite is found in the arsenate detoxification I pathway. Two molecules of glutathione reacts with methylarsonate to produce glutathione disulfide and methylarsonite. Methylarsonate reductase catalyzes this reaction. Methylarsonite reacts with S-adenosyl-L-methionine to produce S-adenosyl-L-homocysteine and dimethylarsinate. Methylarsonite methyltransferase catalyzes this reaction. [HMDB]
CAS Number25400-23-1
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility708 g/LALOGPS
logP-0.9ALOGPS
logP-1ChemAxon
logS0.76ALOGPS
pKa (Strongest Acidic)8.65ChemAxon
pKa (Strongest Basic)-5.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity11.07 m³·mol⁻¹ChemAxon
Polarizability7.34 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaCH5AsO2
IUPAC namemethylarsonous acid
InChI IdentifierInChI=1S/CH5AsO2/c1-2(3)4/h3-4H,1H3
InChI KeyOXBIRPQQKCQWGV-UHFFFAOYSA-N
Isomeric SMILESC[As](O)O
Average Molecular Weight123.9708
Monoisotopic Molecular Weight123.950550821
Classification
Description Belongs to the class of organic compounds known as trivalent organic arsenic compounds. These are organoarsenic compounds in which a carbon is linked to a trivalent arsenic atom.
KingdomOrganic compounds
Super ClassOrganometallic compounds
ClassOrganometalloid compounds
Sub ClassOrganoarsenic compounds
Direct ParentTrivalent organic arsenic compounds
Alternative Parents
Substituents
  • Trivalent organic arsenic compound
  • Organoarsonous acid
  • Oxygen-containing organoarsenic compound
  • Organic metalloid salt
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organic salt
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Biological location:

Source:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSMethylarsonite, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4i-0900000000-918a2f74d7a06f030bdbSpectrum
Predicted GC-MSMethylarsonite, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-3c1ffe084e9cde17253c2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0900000000-f5c1555d242b5cfb66df2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-1900000000-9ca9523309b2398cace92017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-05fr-0900000000-7d39868bc634bbb4eed92017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-3900000000-4a208e1f8bbc2408905a2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-0900000000-3436bb44a28cdbfdb0732017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-04ff3b77ed27d61b3ee02021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fr-0900000000-09411558d1a28092c8ff2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0900000000-b738fe015e68765936632021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-b9386edb712997f0fe382021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0900000000-ad763b0546afa2eb540e2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-0900000000-57271e409d3d626e73292021-09-25View Spectrum
NMRNot Available
ChemSpider ID141846
ChEMBL IDNot Available
KEGG Compound IDC07295
Pubchem Compound ID161491
Pubchem Substance IDNot Available
ChEBI ID14597
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB12259
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
Enzymes
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference