Mrv0541 08251413512D          

  7  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Ba  0  2  0  0  0  0  0  0  0  0  0  0
    1.1196    0.0000    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    2.2393    0.0000    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
    1.0018   -1.6500    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
    2.0036   -1.6500    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    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>
T3D1114

> <DATABASE_NAME>
t3db

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

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

> <INCHI_KEY>
RTVHKGIVFVKLDJ-UHFFFAOYSA-N

> <FORMULA>
BaFe2O4

> <MOLECULAR_WEIGHT>
313.015

> <EXACT_MASS>
313.754784027

> <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+) ion barium(2+) ion tetraoxidandiide

> <JCHEM_LOGP>
-0.2

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
3.55

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.09

> <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+) ion barium(2+) ion tetraoxidandiide

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1114

> <NAME>
Barium iron oxide

> <CAS>
12047-11-9

> <SYNONYMS>
Barium dodecairon nonadecaoxide; Barium ferrate; Barium ferrite; Barium hexaferrite; Barium iron oxide (BaFe12O19); Ferotop GP 500; Ferroxdure

> <TYPES>
Inorganic Compound; Barium Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$