Mrv0541 02241215362D          

 11  8  0  0  0  0            999 V2000
   -3.0785    0.1649    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
   -1.4459    0.0769    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.4293    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.6662   -0.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6662    0.7146    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0170   -0.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0170    0.7146    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0785    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6047    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8416    0.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
M  CHG  6   1   3   2   1   6  -1   8  -1   9  -1  10  -1
M  END
> <DATABASE_ID>
CHEM005751

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/Fe.Na.H4O7P2/c;;1-8(2,3)7-9(4,5)6/h;;(H2,1,2,3)(H2,4,5,6)/q+3;+1;/p-4

> <INCHI_KEY>
XWQGIDJIEPIQBD-UHFFFAOYSA-J

> <FORMULA>
FeNaO7P2

> <MOLECULAR_WEIGHT>
252.778

> <EXACT_MASS>
252.836637186

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
9.031832592834961

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
iron(3+) ion sodium (phosphonatooxy)phosphonate

> <JCHEM_LOGP>
-1.4419023016666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.040391741362254

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7026764435673858

> <JCHEM_POLAR_SURFACE_AREA>
135.60999999999999

> <JCHEM_REFRACTIVITY>
21.038000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
iron(3+) ion sodium diphosphate

> <JCHEM_VEBER_RULE>
0

> <NAME>
FERRIC SODIUM PYROPHOSPHATE

> <CAS>
10045-87-1

> <SYNONYMS>
Iron(III) sodium diphosphate (1:1:1)

$$$$