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Showing Compound Dimethylarsinate (FDB028327)

Record Information
Version1.0
Creation date2011-09-21 01:38:01 UTC
Update date2018-05-29 01:54:29 UTC
Primary IDFDB028327
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDimethylarsinate
DescriptionCacodylic acid is the chemical compound with the formula (CH3)2AsO2H. Derivatives of cacodylic acid, cacodylates, were frequently used as herbicides. For example, "Agent Blue," one of the chemicals used during the Vietnam War, is a mixture of cacodylic acid and sodium cacodylate. Sodium cacodylate is frequently used as a buffering agent in the preparation and fixation of biological samples for transmission electron microscopy. Cacodylic acid is highly toxic by ingestion, inhalation, or skin contact. Once thought to be a byproduct of inorganic arsenic detoxification, it is now believed to have serious health consequences of its own. It has been shown to be teratogenic in rodents, most often causing cleft palate but also fetal fatality at high doses. It has been shown to be genotoxic in human cells, causing apoptosis and also decreased DNA production and shorter DNA strands. While not itself a strong carcinogen, cacodylic acid does promote tumors in the presence of carcinogens in organs such as the kidneys and liver. [HMDB]
CAS Number15132-04-4
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
[As(CH3)2O2](-)ChEBI
CACODYLATE ionChEBI
DMAChEBI
KakodylatChEBI
Me2aso2(-)ChEBI
CACODYLic acid ionGenerator
Dimethylarsinic acidGenerator
AnsarHMDB
ArsanHMDB
BolateHMDB
BollsHMDB
CacodylateHMDB, MeSH
Cacodylic acidHMDB, MeSH
ChexmateHMDB
DMAAHMDB
EraseHMDB
Hydroxydimethylarsine oxideHMDB
MoncideHMDB
PhytarHMDB
Phytar 560HMDB
SilvisarHMDB
Acid, dimethylarsinicMeSH
Acid, cacodylicMeSH
Arsecodilehmdb
dimethylarsinatehmdb
Predicted Properties
PropertyValueSource
Water Solubility90.2 g/LALOGPS
logP-0.07ALOGPS
logP-0.33ChemAxon
logS-0.24ALOGPS
pKa (Strongest Acidic)6.22ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.13 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity14.78 m³·mol⁻¹ChemAxon
Polarizability8.91 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC2H6AsO2
IUPAC namedimethylarsinate
InChI IdentifierInChI=1S/C2H7AsO2/c1-3(2,4)5/h1-2H3,(H,4,5)/p-1
InChI KeyOGGXGZAMXPVRFZ-UHFFFAOYSA-M
Isomeric SMILESC[As](C)([O-])=O
Average Molecular Weight136.9894
Monoisotopic Molecular Weight136.958375853
Classification
Description Belongs to the class of organic compounds known as pentaorganoarsanes. These are organoarsenic compounds containing an arsenic compound that is pentasubstituted by only organic groups.
KingdomOrganic compounds
Super ClassOrganometallic compounds
ClassOrganometalloid compounds
Sub ClassOrganoarsenic compounds
Direct ParentPentaorganoarsanes
Alternative Parents
Substituents
  • Pentaorganoarsane
  • Alkylarsine oxide
  • Oxygen-containing organoarsenic compound
  • Organic metalloid salt
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic salt
  • Organic anion
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect

Health effect:

Disposition

Route of exposure:

Biological location:

Role

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-d533cd56f8170e4be583Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0900000000-e95617c0b139aab0a372Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-0900000000-d470b06aa4343db66b99Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0uk9-0900000000-83fefe4861ef23524d98Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-9400000000-99e10278db94eda7e6afSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-0900000000-567a2b0b9a278c491de7Spectrum
NMRNot Available
ChemSpider ID146326
ChEMBL IDNot Available
KEGG Compound IDC07308
Pubchem Compound ID167250
Pubchem Substance IDNot Available
ChEBI ID29839
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB11625
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDCAC
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDCacodylic acid
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference