Mrv0541 02241204572D          

 16 15  0  0  0  0            999 V2000
   -0.7145    4.3164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9039    0.0000 Cr  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    4.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.6664    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4289    0.0000 Cr  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.4289    0.0000 Cr  0  0  0  0  0  0  0  0  0  0  0  0
    0.9440    0.7615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0704

> <DATABASE_NAME>
t3db

> <SMILES>
O[Cr](=O)(=O)O[Fe](O[Cr](O)(=O)=O)O[Cr](O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/3Cr.Fe.3H2O.9O/h;;;;3*1H2;;;;;;;;;/q3*+1;;;;;;;;;;;;;/p-3

> <INCHI_KEY>
OFWAYCCPTKFNBP-UHFFFAOYSA-K

> <FORMULA>
Cr3FeH3O12

> <MOLECULAR_WEIGHT>
406.85

> <EXACT_MASS>
406.718928405

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
21.56185467310766

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(hydroxydioxochromio)oxy]-1,1,5,5-tetraoxo-2,4-dioxa-3-ferra-1,5-dichromapentane-1,5-diol

> <JCHEM_LOGP>
-4.753399999999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.671463214881038

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.194116799358463

> <JCHEM_POLAR_SURFACE_AREA>
190.79999999999995

> <JCHEM_REFRACTIVITY>
20.4018

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-[(hydroxydioxochromio)oxy]-1,1,5,5-tetraoxo-2,4-dioxa-3-ferra-1,5-dichromapentane-1,5-diol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0704

> <NAME>
Iron(III) chromate

> <CAS>
10294-52-7

> <SYNONYMS>
Diiron tris(chromate; Ferric chromate; Ferric chromate basic; Ferric chromate(VI); Ferric(III) chromate; Iron(III) chromic acid

> <TYPES>
Inorganic Compound; Chromium Compound; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

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