Mrv0541 02241218492D          

 31 24  0  0  0  0            999 V2000
   -2.5183   -1.7801    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
   -2.5183   -1.2156    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    0.0436   -2.9525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8248   -2.1275    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0436   -2.1275    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0436   -1.3025    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8682   -2.1275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6932   -2.1275    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6932   -1.3458    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6932   -2.9525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5183   -2.1275    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1734   -0.7814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9985    0.0432    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1734    0.0432    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1734    0.8682    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6511    0.0432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4761    0.0432    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.5195    0.7814    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4761   -0.7814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3011    0.0432    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1734    1.3025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9985    2.1275    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1734    2.1275    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1734    2.9525    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6945    2.1275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5195    2.1275    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.5195    2.8657    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.5195    1.3025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3446    2.1275    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.4748   -0.6077    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
   -2.5183    0.3038    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
  3  5  2  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  CHG  8   1   3   2   3   4  -1   6  -1   9  -1  11  -1  13  -1  15  -1
M  CHG  8  18  -1  20  -1  22  -1  24  -1  27  -1  29  -1  30   3  31   3
M  END
> <DATABASE_ID>
DB09147

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/4Fe.3H4O7P2/c;;;;3*1-8(2,3)7-9(4,5)6/h;;;;3*(H2,1,2,3)(H2,4,5,6)/q4*+3;;;/p-12

> <INCHI_KEY>
CADNYOZXMIKYPR-UHFFFAOYSA-B

> <FORMULA>
Fe4O21P6

> <MOLECULAR_WEIGHT>
745.21

> <EXACT_MASS>
745.475544666

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.8815550088546744

> <JCHEM_AVERAGE_POLARIZABILITY>
9.058197586983802

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetrairon(3+) tri(phosphonatooxy)phosphonate

> <JCHEM_LOGP>
-1.4419023016666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.060391741362254

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7026764435673858

> <JCHEM_POLAR_SURFACE_AREA>
135.61

> <JCHEM_REFRACTIVITY>
21.038000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09147

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ferric pyrophosphate

> <SYNONYMS>
Iron pyrophosphate; Iron(III) pyrophosphate

> <PRODUCTS>
Escavite Lq; Timosome Fe; Tricare Prenatal 2-part Daily Prenatal Vitamin System; Tricare Prenatal Quick Dissolve

$$$$