Mrv0541 02241214262D          

 11  8  0  0  0  0            999 V2000
   -2.7222   -1.5259    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    1.6497   -2.2684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497   -1.4434    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497   -0.6184    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8255   -1.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4747   -1.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8972    0.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8972    1.4434    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.8972    2.2684    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0730    1.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7222    1.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  CHG  3   1   2   4  -1   9  -1
M  END
> <DATABASE_ID>
FDB013367

> <DATABASE_NAME>
foodb

> <SMILES>
[Ca++].OP(O)([O-])=O.OP(O)([O-])=O

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

> <INCHI_KEY>
YYRMJZQKEFZXMX-UHFFFAOYSA-L

> <FORMULA>
CaH4O8P2

> <MOLECULAR_WEIGHT>
234.052

> <EXACT_MASS>
233.900731283

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
5.527164552344063

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium didihydrogen phosphate

> <JCHEM_LOGP>
-1.0201038226666665

> <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>
80.59

> <JCHEM_REFRACTIVITY>
13.5302

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
calcium didihydrogen phosphate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB013367

> <GENERIC_NAME>
Calcium phosphate (1:2)

$$$$