Mrv0541 02241218112D          

 17 12  0  0  0  0            999 V2000
   -3.3821   -1.7733    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
   -3.3821   -0.6184    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    2.5571   -3.6709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5571   -2.8459    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321   -2.8459    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.3821   -2.8459    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5571   -2.0209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3096   -1.1133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3096   -0.2883    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4854   -0.2883    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1346   -0.2883    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3096    0.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3096    2.0209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3096    2.8459    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4854    2.8459    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1346    2.8459    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3096    3.6709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
M  CHG  8   1   3   2   3   5  -1   6  -1  10  -1  11  -1  15  -1  16  -1
M  END
> <DATABASE_ID>
FDB014634

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/2Fe.3H2O4S/c;;3*1-5(2,3)4/h;;3*(H2,1,2,3,4)/q2*+3;;;/p-6

> <INCHI_KEY>
RUTXIHLAWFEWGM-UHFFFAOYSA-H

> <FORMULA>
Fe2O12S3

> <MOLECULAR_WEIGHT>
399.878

> <EXACT_MASS>
399.7250718

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
5.80529087763678

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
diiron(3+) ion trisulfate

> <JCHEM_LOGP>
-0.8415520233333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.8964254257138693

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.034349054191991

> <JCHEM_POLAR_SURFACE_AREA>
80.25999999999999

> <JCHEM_REFRACTIVITY>
11.5274

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
diiron(3+) ion trisulfate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB014634

> <GENERIC_NAME>
Iron(III) sulfate (Fe2(SO4)3)

$$$$