Mrv1718004101811152D          

 13  4  0  0  0  0            999 V2000
   -0.2494   -1.0751    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
   -0.1219    0.4424    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4613    1.0260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7054   -0.1407    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7054    1.0260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4613   -0.1407    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.9167    2.0041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9140    2.0057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569    0.5754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6512   -1.2099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024   -2.0057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6478   -1.2129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0569    0.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
M  CHG  3   1   2   4  -1   6  -1
M  END
> <DATABASE_ID>
DBSALT002666

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/Fe.H2O4S.7H2O/c;1-5(2,3)4;;;;;;;/h;(H2,1,2,3,4);7*1H2/q+2;;;;;;;;/p-2

> <INCHI_KEY>
SURQXAFEQWPFPV-UHFFFAOYSA-L

> <FORMULA>
FeH14O11S

> <MOLECULAR_WEIGHT>
278.015

> <EXACT_MASS>
277.960624113

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
5.80530034692307

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
lambda2-iron(2+) heptahydrate sulfate

> <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>
lambda2-iron(2+) heptahydrate sulfate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002666

> <NAME>
Ferrous sulfate

> <DRUG_DRUGBANK_ID>
DB13257

> <DRUG_NAME>
Ferrous sulfate

> <CAS_NUMBER>
7782-63-0

> <UNII>
39R4TAN1VT

$$$$