Mrv0541 04251301052D          

 31 30  0  0  0  0            999 V2000
   -0.6668    2.3650    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0476    1.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0476    1.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7621    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7621   -0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766   -0.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6668    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6668   -0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0476   -0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0476   -1.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6668   -1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6668   -2.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7621   -1.7600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3813   -0.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7621    2.3650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1946    2.3650    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.9091    1.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9091    1.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6236    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6236   -0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3380   -0.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1946    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1946   -0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9091   -0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9091   -1.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1946   -1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1946   -2.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6236   -1.7600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801   -0.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6236    2.3650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.2350    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
  8 14  2  0  0  0  0
  2 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  2  0  0  0  0
 23 29  2  0  0  0  0
 17 30  2  0  0  0  0
M  CHG  3   1  -1  16  -1  31   2
M  END
> <DATABASE_ID>
T3D3904

> <DATABASE_NAME>
t3db

> <SMILES>
[Ca++].CCC(=O)C1C(=O)CC(CC1=O)C([O-])=O.CCC(=O)C1C(=O)CC(CC1=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/2C10H12O5.Ca/c2*1-2-6(11)9-7(12)3-5(10(14)15)4-8(9)13;/h2*5,9H,2-4H2,1H3,(H,14,15);/q;;+2/p-2

> <INCHI_KEY>
SAZAPFZGSHYFGB-UHFFFAOYSA-L

> <FORMULA>
C20H22CaO10

> <MOLECULAR_WEIGHT>
462.461

> <EXACT_MASS>
462.083888079

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
19.89040007530412

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
calcium bis(3,5-dioxo-4-propanoylcyclohexane-1-carboxylate)

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
0.8084956636666667

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.1822402614079035

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5984835978446714

> <JCHEM_PKA_STRONGEST_BASIC>
-7.404978456471426

> <JCHEM_POLAR_SURFACE_AREA>
91.34

> <JCHEM_REFRACTIVITY>
60.48730000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calcium bis(3,5-dioxo-4-propanoylcyclohexane-1-carboxylate)

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3904

> <NAME>
Prohexadione-calcium

> <CAS>
127277-53-6

> <SYNONYMS>
3,5-Dioxo-4-propionyl-cyclohexanecarboxylic acid calcium salt; Calcium bis(3,5-dioxo-4-propanoylcyclohexanecarboxylate); Calcium bis(3,5-dioxo-4-propionylcyclohexanecarboxylate)

> <TYPES>
Industrial/Workplace Toxin; Synthetic Compound; Plant Growth Regulator

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