Mrv1718004091818412D          

  7  0  0  0  0  0            999 V2000
   -1.1785    0.8250    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
    2.0035    0.8250    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
   -1.1785   -0.8250    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
   -2.0035    0.8250    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
    1.1785    0.8250    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
   -2.0035   -0.8250    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
    1.1785   -0.8250    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
M  CHG  7   1   2   2   3   3   3   4  -2   5  -2   6  -2   7  -2
M  END
> <DATABASE_ID>
DB06215

> <DATABASE_NAME>
drugbank

> <SMILES>
[O--].[O--].[O--].[O--].[Fe++].[Fe+3].[Fe+3]

> <INCHI_IDENTIFIER>
InChI=1S/3Fe.4O/q+2;2*+3;4*-2

> <INCHI_KEY>
WTFXARWRTYJXII-UHFFFAOYSA-N

> <FORMULA>
Fe3O4

> <MOLECULAR_WEIGHT>
231.531

> <EXACT_MASS>
231.784466

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
1.7784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
diiron(3+) lambda2-iron(2+) tetraoxidandiide

> <JCHEM_LOGP>
-0.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
5.46

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.58

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
0.0

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
diiron(3+) lambda2-iron(2+) tetraoxidandiide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06215

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Ferumoxytol

> <SYNONYMS>
Ferumoxytol; Ferumoxytol non-stoichiometric magnetite

> <PRODUCTS>
Feraheme; Feridex; Ferumoxytol

> <INTERNATIONAL_BRANDS>
Rienso

$$$$