Mrv1652306231722442D          

 14 12  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730   -2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -1.5395    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -1.4289    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8875    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  5 13  1  0  0  0  0
M  CHG  4   4  -1   9  -1  12  -1  14   3
M  ISO  1  14  59
M  END
> <DATABASE_ID>
DB13582

> <DATABASE_NAME>
drugbank

> <SMILES>
[59Fe+3].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O7.Fe/c7-3(8)1-6(13,5(11)12)2-4(9)10;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q;+3/p-3/i;1+3

> <INCHI_KEY>
NPFOYSMITVOQOS-GJNDDOAHSA-K

> <FORMULA>
C6H5FeO7

> <MOLECULAR_WEIGHT>
248.034

> <EXACT_MASS>
247.938407994

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
14.225921410589983

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(59Fe)iron(3+) ion 2-hydroxypropane-1,2,3-tricarboxylate

> <ALOGPS_LOGP>
1.08

> <JCHEM_LOGP>
-1.3226874519999998

> <ALOGPS_LOGS>
-2.19

> <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>
140.61999999999998

> <JCHEM_REFRACTIVITY>
68.13520000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(59Fe)iron(3+) ion citrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13582

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ferric (59Fe) citrate

> <SYNONYMS>
Ferric citrate fe-59

$$$$