Mrv0541 02241218242D          

 14 12  0  0  0  0            999 V2000
   -2.5770    0.0259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7524    0.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7524    0.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9274    0.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5156    1.5204    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.7524   -0.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9274   -0.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1547   -0.7987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5156   -1.5204    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1547    0.7987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2580   -0.3863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9274    0.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2580    0.3863    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5770    0.8505    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  2  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
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
M  CHG  4   5  -1   9  -1  13  -1  14   3
M  END
> <DATABASE_ID>
FDB013680

> <DATABASE_NAME>
foodb

> <SMILES>
[Fe+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

> <INCHI_KEY>
NPFOYSMITVOQOS-UHFFFAOYSA-K

> <FORMULA>
C6H5FeO7

> <MOLECULAR_WEIGHT>
244.945

> <EXACT_MASS>
244.938469647

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
14.251246383708938

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
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>
4.674836176324001

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0479515131680714

> <JCHEM_PKA_STRONGEST_BASIC>
-4.185693450231931

> <JCHEM_POLAR_SURFACE_AREA>
140.62

> <JCHEM_REFRACTIVITY>
68.13520000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iron(3+) ion citrate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB013680

> <GENERIC_NAME>
Iron(III) citrate

$$$$