Mrv0541 09231415502D          

 43 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
    1.1196    0.0000    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
    2.2393    0.0000    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
    3.3589    0.0000    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    4.4786    0.0000    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    1.1196   -1.6500    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    3.9482   -1.6500    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    3.1232   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7768   -1.6500    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    5.9518   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6054   -1.6500    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    8.7804   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.3000    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2411   -3.3000    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    2.4161   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0696   -3.3000    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    5.2446   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8982   -3.3000    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    8.0732   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7268   -3.3000    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
   10.9018   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -4.9500    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4125   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2411   -4.9500    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    2.4161   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0696   -4.9500    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    5.2446   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8982   -4.9500    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    8.0732   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7268   -4.9500    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
   10.9018   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -6.6000    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4125   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2411   -6.6000    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    2.4161   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0696   -6.6000    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    5.2446   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8982   -6.6000    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    8.0732   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7268   -6.6000    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
   10.9018   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  3  0  0  0  0
 10 11  3  0  0  0  0
 12 13  3  0  0  0  0
 14 15  3  0  0  0  0
 16 17  3  0  0  0  0
 18 19  3  0  0  0  0
 20 21  3  0  0  0  0
 22 23  3  0  0  0  0
 24 25  3  0  0  0  0
 26 27  3  0  0  0  0
 28 29  3  0  0  0  0
 30 31  3  0  0  0  0
 32 33  3  0  0  0  0
 34 35  3  0  0  0  0
 36 37  3  0  0  0  0
 38 39  3  0  0  0  0
 40 41  3  0  0  0  0
 42 43  3  0  0  0  0
M  CHG  8   1   2   2   2   3   2   4   3   5   3   6   3   7   3   8  -1
M  CHG  8  10  -1  12  -1  14  -1  16  -1  18  -1  20  -1  22  -1  24  -1
M  CHG  8  26  -1  28  -1  30  -1  32  -1  34  -1  36  -1  38  -1  40  -1
M  CHG  1  42  -1
M  END
> <DATABASE_ID>
T3D1684

> <DATABASE_NAME>
t3db

> <SMILES>
[Fe++].[Fe++].[Fe++].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N

> <INCHI_IDENTIFIER>
InChI=1S/18CN.7Fe/c18*1-2;;;;;;;/q18*-1;3*+2;4*+3

> <INCHI_KEY>
DCYOBGZUOMKFPA-UHFFFAOYSA-N

> <FORMULA>
C18Fe7N18

> <MOLECULAR_WEIGHT>
859.228

> <EXACT_MASS>
859.599927021

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
2.068129546361004

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetrairon(3+) ion tris(λ²-iron(2+) ion) octadecakis(iminomethanide)

> <ALOGPS_LOGP>
-0.14

> <JCHEM_LOGP>
-0.34619831566666665

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.499999999999998

> <JCHEM_POLAR_SURFACE_AREA>
23.79

> <JCHEM_REFRACTIVITY>
15.814900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrairon(3+) ion tris(λ²-iron(2+) ion) octadecakis(cyanide)

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1684

> <NAME>
Ferric hexacyanoferrate

> <CAS>
14038-43-8

> <SYNONYMS>
Ammonium prussian blue; Berlin blue; Berlin blue (b); Berliner blau; Berliner blue; Blue HO 208; C.I. Pigment Blue 27; Chinese blue; Fe4[Fe(CN)6]3; Ferrate(4-), hexacyano-, iron(3+ ) (3:4); Ferrate(4-), hexakis(cyano-C)-, iron(3+) (3:4); Ferric blue; Ferric ferrocyanide; Ferric hexacyanoferrate (II); Ferric hexacyanoferric acid; Ferrihexacyanoferrate; Hexacyanoiron; Iron blue; Iron cyanide; Iron ferrocyanide; Iron hexacyanoferrate; Iron(3+ ) ferrocyanide; iron(3+) ferrocyanide; iron(3+) hexacyanidoferrate(4-); iron(3+) hexacyanoferrate(4-); Iron(III) ferrocyanide; Iron(III) hexacyanidoferrate(II); Iron(III) hexacyanoferrate(II); Manox iron blue; Maox iron blue; Milori blue; Milori Blue 671; Milori Blue 690; Milori Blue 690BB; Milori blue HCB; N 650 (pigment); Paris blue; Pigment Blue 27; Preussischblau; Prussian blue; Prussian Blue {[Fe4[Fe(CN)6]3]}; Radiogardase; Radiogardase-cs; Tetrairon tris(hexacyanoferrate); Tetrairon(3+) {tris[hexacyanoferrate(4-)]}; Turnbulls blau

> <TYPES>
Inorganic Compound; Cyanide Compound; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

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