Mrv0541 02241204212D          

  5  4  0  0  0  0            999 V2000
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0318

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H9AsO/c1-4(2,3)5/h1-3H3

> <INCHI_KEY>
JWOWJQPAYGEFFK-UHFFFAOYSA-N

> <FORMULA>
C3H9AsO

> <MOLECULAR_WEIGHT>
136.0246

> <EXACT_MASS>
135.986936327

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
10.190806926286019

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(dimethylarsoryl)methane

> <ALOGPS_LOGP>
0.40

> <JCHEM_LOGP>
0.4768999999999996

> <ALOGPS_LOGS>
-0.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9539199988535105

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
18.7832

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.21e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimethylarsine oxide

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0318

> <NAME>
Trimethylarsine oxide

> <CAS>
4964-14-1

> <SYNONYMS>
(CH3)3As=O; Trimethylarsane oxide; Trimethylarsorane oxide

> <TYPES>
Arsenic Compound; Organic Compound; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

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