Mrv0541 02241219092D          

  6  4  0  0  0  0            999 V2000
   -0.9488   -2.3521    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    0.1234    0.7021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1234    1.5266    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.1234    2.3521    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7012    1.5266    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.9488    1.5266    0.0000 O   0  5  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
M  CHG  4   1   3   4  -1   5  -1   6  -1
M  END
> <DATABASE_ID>
FDB013360

> <DATABASE_NAME>
foodb

> <SMILES>
[Fe+3].[O-]P([O-])([O-])=O

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

> <INCHI_KEY>
WBJZTOZJJYAKHQ-UHFFFAOYSA-K

> <FORMULA>
FeO4P

> <MOLECULAR_WEIGHT>
150.816

> <EXACT_MASS>
150.888362133

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
4.932836023261143

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
iron(3+) ion 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>
86.25

> <JCHEM_REFRACTIVITY>
11.2868

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
iron(3+) ion phosphate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB013360

> <GENERIC_NAME>
Iron phosphate (FePO4)

$$$$