Marvin  10140812272D          

  7  6  0  0  0  0            999 V2000
    0.7144   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.0000    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  2  0  0  0  0
  7  6  2  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
M  END
> <ID>
CHEBI:50821

> <NAME>
ferrosoferric oxide

> <STAR>
3

> <SYNONYM>
iron(II,III) oxide; ferro ferric oxide; ferric ferrous oxide; Eisen(II,III)-oxid

> <IUPAC_NAME>
triiron tetraoxide; iron(II) diiron(III) oxide

> <FORMULA>
Fe3O4

> <MASS>
231.53260

> <MONOISOTOPIC_MASS>
231.78447

> <CHARGE>
0

> <SMILES>
O=[Fe]O[Fe]O[Fe]=O

> <INCHI>
InChI=1S/3Fe.4O

> <INCHIKEY>
SZVJSHCCFOBDDC-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
1317-61-9

> <GMELIN_REGISTRY_NUMBER>
14008

> <CHEMIDPLUS>
1317-61-9

> <NIST_CHEMISTRY_WEBBOOK>
1317-61-9

$$$$