Mrv0541 02241205412D          

 22 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.0018    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.0036    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.1232    0.0000    0.0000 Co  0  1  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3863   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1007   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8152   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9366   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6511   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3656   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  CHG  4   1   1   2   1   3   1   4   3
M  END
> <DATABASE_ID>
T3D0681

> <DATABASE_NAME>
t3db

> <SMILES>
[Na+].[Na+].[Na+].[Co+3].ON=O.ON=O.ON=O.ON=O.ON=O.ON=O

> <INCHI_IDENTIFIER>
InChI=1S/Co.6HNO2.3Na/c;6*2-1-3;;;/h;6*(H,2,3);;;/q+3;;;;;;;3*+1

> <INCHI_KEY>
ZEBNDJQGEZXBCR-UHFFFAOYSA-N

> <FORMULA>
CoH6N6Na3O12

> <MOLECULAR_WEIGHT>
409.9831

> <EXACT_MASS>
409.906878905

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
2.8096222239433186

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cobalt(3+) ion trisodium hexakis(nitrous acid)

> <JCHEM_LOGP>
0.166137638

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.320000070774052

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4679102843579623

> <JCHEM_POLAR_SURFACE_AREA>
49.660000000000004

> <JCHEM_REFRACTIVITY>
8.7217

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
cobalt(3+) ion trisodium hexakis(nitrous acid)

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0681

> <NAME>
Sodium cobaltinitrite

> <CAS>
13600-98-1

> <SYNONYMS>
Sodium cobaltnitrite; Sodium hexanitritocobaltate(III); Sodium hexanitrocobaltate(III)

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

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