Mrv0541 09231415482D          

  9  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cd  0  3  0  0  0  0  0  0  0  0  0  0
    2.1214   -0.2062    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8359    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938    0.2062    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.9793   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  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
M  CHG  3   1   1   2  -1   8  -1
M  END
> <DATABASE_ID>
T3D0383

> <DATABASE_NAME>
t3db

> <SMILES>
[Cd+].[O-]C(=O)CCC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O4.Cd/c5-3(6)1-2-4(7)8;/h1-2H2,(H,5,6)(H,7,8);/q;+1/p-2

> <INCHI_KEY>
QVALNNPYACTOHK-UHFFFAOYSA-L

> <FORMULA>
C4H4CdO4

> <MOLECULAR_WEIGHT>
228.484

> <EXACT_MASS>
229.914865317

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
9.325484611734986

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
λ¹-cadmium(1+) ion butanedioate

> <ALOGPS_LOGP>
-0.53

> <JCHEM_LOGP>
-0.3984829673333332

> <ALOGPS_LOGS>
-0.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.686912179291601

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.554166510976347

> <JCHEM_POLAR_SURFACE_AREA>
80.25999999999999

> <JCHEM_REFRACTIVITY>
45.211200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
λ¹-cadmium(1+) ion succinate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0383

> <NAME>
Cadmium succinate

> <CAS>
141-00-4

> <SYNONYMS>
Cadminate; Cadmium succinic acid

> <TYPES>
Inorganic Compound; Organic Compound; Cadmium Compound; Pesticide; Pollutant; Synthetic Compound

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