Mrv0541 11271416092D          

 13  8  0  0  0  0            999 V2000
   -1.8267    1.6500    0.0000 Cd  0  2  0  0  0  0  0  0  0  0  0  0
   -0.7071    1.6500    0.0000 Cd  0  2  0  0  0  0  0  0  0  0  0  0
    0.4125    1.6500    0.0000 Cd  0  2  0  0  0  0  0  0  0  0  0  0
   -1.8267   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.8267   -0.8250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8267    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0017   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.6517   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8267   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8267   -0.8250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.8267    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6517   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0017   -0.8250    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
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
M  CHG  8   1   2   2   2   3   2   4  -1   6  -1   7  -1   9  -1  11  -1
M  CHG  1  12  -1
M  END
> <DATABASE_ID>
T3D0381

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/3Cd.2H3O4P/c;;;2*1-5(2,3)4/h;;;2*(H3,1,2,3,4)/q3*+2;;/p-6

> <INCHI_KEY>
NRGIRRZWCDKDMV-UHFFFAOYSA-H

> <FORMULA>
Cd3O8P2

> <MOLECULAR_WEIGHT>
527.176

> <EXACT_MASS>
531.616914363

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
4.932137383430437

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tricadmium(2+) ion diphosphate

> <ALOGPS_LOGP>
0.20

> <JCHEM_LOGP>
-1.0201038226666665

> <ALOGPS_LOGS>
-1.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.951626889535468

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7961261340181292

> <JCHEM_POLAR_SURFACE_AREA>
86.25

> <JCHEM_REFRACTIVITY>
11.2868

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.00e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tricadmium(2+) ion diphosphate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0381

> <NAME>
Cadmium phosphate

> <CAS>
13477-17-3

> <SYNONYMS>
Cadmium diphosphate; Cadmium orthophosphate; Cadmium phosphic acid; Cadmium(II) phosphate; Cd3(PO4)2; Phosphoric acid, cadmium salt (2:3); Tricadmium bis(phosphate); Tricadmium bisphosphate; Tricadmium diphosphate

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

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