Mrv1718004101811512D          

 15  8  0  0  0  0            999 V2000
    3.3468    1.6248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3468    1.5960    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
    0.4575    0.0252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4575   -0.8033    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3710   -0.8033    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4575   -1.6248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2789   -0.8033    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.3468    1.5960    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
    0.4575    0.0252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4575   -0.8033    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3710   -0.8033    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4575   -1.6248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2789   -0.8033    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.3468    1.6248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3468    1.6248    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  2  0  0  0  0
  4  7  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
M  CHG  6   2   2   5  -1   7  -1   8   2  11  -1  13  -1
M  END
> <DATABASE_ID>
DBSALT002668

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/2Fe.2H2O4S.3H2O/c;;2*1-5(2,3)4;;;/h;;2*(H2,1,2,3,4);3*1H2/q2*+2;;;;;/p-4

> <INCHI_KEY>
JJUUPAANEJLKEY-UHFFFAOYSA-J

> <FORMULA>
Fe2H6O11S2

> <MOLECULAR_WEIGHT>
357.85

> <EXACT_MASS>
357.805025

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
5.805278336830087

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(lambda2-iron(2+)) trihydrate disulfate

> <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>
bis(lambda2-iron(2+)) trihydrate disulfate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002668

> <NAME>
Ferrous sulfate sesquihydrate

> <DRUG_DRUGBANK_ID>
DB13257

> <DRUG_NAME>
Ferrous sulfate

> <CAS_NUMBER>
13463-43-9

> <UNII>
1OA214846O

$$$$