Mrv0541 02241204562D          

 13 12  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 Cd  0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    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
  4  5  2  0  0  0  0
  4  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
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0377

> <DATABASE_NAME>
t3db

> <SMILES>
CC(O)C(=O)O[Cd]OC(=O)C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/2C3H6O3.Cd/c2*1-2(4)3(5)6;/h2*2,4H,1H3,(H,5,6);/q;;+2/p-2

> <INCHI_KEY>
HBWKVDXNTCJIOW-UHFFFAOYSA-L

> <FORMULA>
C6H10CdO6

> <MOLECULAR_WEIGHT>
290.551

> <EXACT_MASS>
291.951096173

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
17.560532691905614

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2-hydroxypropanoyl)oxy]cadmio 2-hydroxypropanoate

> <ALOGPS_LOGP>
-0.58

> <JCHEM_LOGP>
-1.3152000000000004

> <ALOGPS_LOGS>
-0.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.34976590602874

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.747700488022236

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6522852864356485

> <JCHEM_POLAR_SURFACE_AREA>
93.06000000000002

> <JCHEM_REFRACTIVITY>
35.824400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.62e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2-hydroxypropanoyl)oxy]cadmio 2-hydroxypropanoate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0377

> <NAME>
Cadmium lactate

> <CAS>
16039-55-7

> <SYNONYMS>
Bis(lactato)cadmium; Cadmium dilactate; Cadmium lactic acid; Cadmium(2+) dilactate; Cadmium(2+) lactate; Cadmium(II) dilactate; Cadmium(II) lactate

> <TYPES>
Inorganic Compound; Organic Compound; Cadmium Compound; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$