Mrv0541 02241204122D          

 13  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Co  0  1  0  0  0  0  0  0  0  0  0  0
    3.2411    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8286    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2411   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0036    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.7934    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8250   -3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6536   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2411   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6536   -3.7934    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4161   -3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  CHG  4   1   3   4  -1   8  -1  12  -1
M  END
> <DATABASE_ID>
T3D0654

> <DATABASE_NAME>
t3db

> <SMILES>
[Co+3].CC([O-])=O.CC([O-])=O.CC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/3C2H4O2.Co/c3*1-2(3)4;/h3*1H3,(H,3,4);/q;;;+3/p-3

> <INCHI_KEY>
ZUKDFIXDKRLHRB-UHFFFAOYSA-K

> <FORMULA>
C6H9CoO6

> <MOLECULAR_WEIGHT>
236.0653

> <EXACT_MASS>
235.973113214

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
4.955940651539537

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cobalt(3+) ion triacetate

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
-0.2233457143333334

> <ALOGPS_LOGS>
-1.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.543439679000835

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
23.480800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cobalt(3+) ion triacetate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0654

> <NAME>
Cobalt(III) acetate

> <CAS>
917-69-1

> <SYNONYMS>
Cobalt triacetate; Cobalt(3+) acetate; Cobalt(III) acetic acid; Cobaltic acetate; Cobaltic triacetate

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

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