Mrv0541 02241205172D          

 16 15  0  0  0  0            999 V2000
   -0.7145    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9039    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    4.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.6664    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4289    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.4289    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    0.9440    0.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.6039    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  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM001139

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/3C2H7AsO2.Fe/c3*1-3(2,4)5;/h3*1-2H3,(H,4,5);/q;;;+3/p-3

> <INCHI_KEY>
LZHICUSBBXKVSP-UHFFFAOYSA-K

> <FORMULA>
C6H18As3FeO6

> <MOLECULAR_WEIGHT>
466.813

> <EXACT_MASS>
466.810069692

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.857624931185434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
bis[(dimethylarsoryl)oxy]ferrio dimethylarsinate

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
1.8345999999999991

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.673501100353277

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
44.053500000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis[(dimethylarsoryl)oxy]ferrio dimethylarsinate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1320

> <NAME>
Iron cacodylate

> <CAS>
5968-84-3

> <SYNONYMS>
Cacodilato de hierro; Ferric cacodylate; Ferric dimethylarsinate; Iron cacodylic acid; Iron dimethylarsonate; Iron tris(dimethylarsinate); Iron(III) cacodylate

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

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