Mrv0541 02241204122D          

 29 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Co  0  2  0  0  0  0  0  0  0  0  0  0
    1.1196    0.0000    0.0000 Co  0  2  0  0  0  0  0  0  0  0  0  0
    2.2393    0.0000    0.0000 Co  0  2  0  0  0  0  0  0  0  0  0  0
    0.4956   -3.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0831   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6314   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3459   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0603   -3.4914    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.3459   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7975   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5120   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2265   -2.6664    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.5120   -3.9039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3294   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9969   -1.8795    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0831   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9038   -3.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4913   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7769   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0624   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3479   -3.4914    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0624   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2058   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9203   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6347   -2.6664    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.9203   -3.9039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0788   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4114   -1.8795    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.4913   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  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
  7  9  2  0  0  0  0
  5 10  1  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
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  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  1  0  0  0  0
 20 22  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  CHG  8   1   2   2   2   3   2   8  -1  12  -1  15  -1  21  -1  25  -1
M  CHG  1  28  -1
M  END
> <DATABASE_ID>
T3D1392

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/2C6H8O7.3Co/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;3*+2/p-6

> <INCHI_KEY>
IEXXNGVQCLMTKU-UHFFFAOYSA-H

> <FORMULA>
C12H10Co3O14

> <MOLECULAR_WEIGHT>
554.999

> <EXACT_MASS>
554.80665561

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
14.229974277708166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tris(λ²-cobalt(2+) ion) bis(2-hydroxypropane-1,2,3-tricarboxylate)

> <ALOGPS_LOGP>
0.07

> <JCHEM_LOGP>
-1.3226874519999998

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.674836176324002

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0479515131680714

> <JCHEM_PKA_STRONGEST_BASIC>
-4.185693450231931

> <JCHEM_POLAR_SURFACE_AREA>
140.62

> <JCHEM_REFRACTIVITY>
68.1352

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tris(λ²-cobalt(2+) ion) dicitrate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1392

> <NAME>
Cobalt(II) citrate

> <CAS>
866-81-9

> <SYNONYMS>
Cobalt citrate; Cobalt(II) citric acid; Cobaltous citrate; Tricobalt dicitrate

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

$$$$