Mrv1572004251601452D          

 14 12  0  0  0  0            999 V2000
    2.2539    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1895    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.0164    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.4750    0.0000 Fe  0  2  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
M  CHG  3   8  -1  10  -1  14   2
M  END
> <DATABASE_ID>
CHEM005754

> <DATABASE_NAME>
chemdb

> <SMILES>
[Fe++].OC(=O)C(O)(CC([O-])=O)CC([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;+2/p-2

> <INCHI_KEY>
APVZWAOKZPNDNR-UHFFFAOYSA-L

> <FORMULA>
C6H6FeO7

> <MOLECULAR_WEIGHT>
245.952

> <EXACT_MASS>
245.946289

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
14.655928675888251

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
λ²-iron(2+) ion 3-carboxy-3-hydroxypentanedioate

> <ALOGPS_LOGP>
-0.01

> <JCHEM_LOGP>
-1.3226874519999998

> <ALOGPS_LOGS>
-1.22

> <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>
137.79

> <JCHEM_REFRACTIVITY>
57.298100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
λ²-iron(2+) ion 3-carboxy-3-hydroxypentanedioate

> <JCHEM_VEBER_RULE>
0

> <NAME>
FERROUS CITRATE

> <CAS>
23383-11-1

> <SYNONYMS>
Iron(II) citrate

$$$$