Mrv1572004251604092D          

 25 20  0  0  0  0            999 V2000
    0.4806    0.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786   -0.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4806    0.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0036   -0.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9484   -0.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2339   -0.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1951    1.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2339    1.3784    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4161   -1.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4161   -0.2716    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.9484   -1.5091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6628   -0.2716    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6464    0.4428    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.9484    1.7909    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    1.8286    0.4428    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
   -2.3773    0.1409    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.5429   -1.0320    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.8449    0.0950    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4159   -0.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0679    0.3969    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8929    1.2219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8929   -0.4281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7179    0.3969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1304   -0.3175    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.8929    0.3969    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 24 17  1  0  0  0  0
 24 18  1  0  0  0  0
 24 19  2  0  0  0  0
 24 23  1  0  0  0  0
 25 20  1  0  0  0  0
 25 21  1  0  0  0  0
 25 22  2  0  0  0  0
 25 23  1  0  0  0  0
M  CHG  8   8  -1  10  -1  12  -1  13  -1  14   3  15   3  16   1  17  -1
M  CHG  2  18  -1  20  -1
M  END
> <DATABASE_ID>
CHEM007500

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H7O7.2Fe.Na.H4O7P2/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;;1-8(2,3)7-9(4,5)6/h1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;(H2,1,2,3)(H2,4,5,6)/q-1;2*+3;+1;/p-6

> <INCHI_KEY>
LDXGVJUZPGBCLK-UHFFFAOYSA-H

> <FORMULA>
C6H5Fe2NaO14P2

> <MOLECULAR_WEIGHT>
497.719

> <EXACT_MASS>
497.775095

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
13.96896500977476

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
diiron(3+) ion sodium 2-oxidopropane-1,2,3-tricarboxylate (hydrogen phosphonatooxy)phosphonate

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
-1.3226874519999998

> <ALOGPS_LOGS>
-1.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.674836176324

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0479515131680732

> <JCHEM_PKA_STRONGEST_BASIC>
-4.185693450231931

> <JCHEM_POLAR_SURFACE_AREA>
143.45

> <JCHEM_REFRACTIVITY>
78.68550000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.43e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diiron(3+) ion sodium 2-oxidopropane-1,2,3-tricarboxylate diphosphate(3-)

> <JCHEM_VEBER_RULE>
0

> <NAME>
SODIUM FERRICITROPYROPHOSPHATE

> <CAS>
1332-96-3

$$$$