Mrv1909 11141918552D          

  5  4  0  0  0  0            999 V2000
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02994

> <DATABASE_NAME>
drugbank

> <SMILES>
C[As](C)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H7AsO2/c1-3(2,4)5/h1-2H3,(H,4,5)

> <INCHI_KEY>
OGGXGZAMXPVRFZ-UHFFFAOYSA-N

> <FORMULA>
C2H7AsO2

> <MOLECULAR_WEIGHT>
137.9974

> <EXACT_MASS>
137.966200885

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
9.178944868338649

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dimethylarsinic acid

> <ALOGPS_LOGP>
-0.48

> <JCHEM_LOGP>
-0.32920000000000016

> <ALOGPS_LOGS>
0.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.222333786503422

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
15.898900000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.55e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
arsenic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02994

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00823

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cacodylic acid

> <SYNONYMS>
Dimethylarsenic acid; Dimethylarsinic acid; Hydroxydimethylarsine oxide

$$$$