Mrv0541 08261423172D          

 13  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5964    0.0000    0.0000 Ni  0  2  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8250   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6536   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6536   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8286   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4786   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6536   -2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  2  0  0  0  0
  8  7  2  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
 13 11  2  0  0  0  0
 13 12  2  0  0  0  0
M  CHG  3   3   2   4  -1   5  -1
M  END
> <DATABASE_ID>
T3D0685

> <DATABASE_NAME>
t3db

> <SMILES>
N.N.[Ni++].OS(O)(=O)=O.[O-]S([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/2H3N.Ni.2H2O4S/c;;;2*1-5(2,3)4/h2*1H3;;2*(H2,1,2,3,4)/q;;+2;;/p-2

> <INCHI_KEY>
DAPUDVOJPZKTSI-UHFFFAOYSA-L

> <FORMULA>
H8N2NiO8S2

> <MOLECULAR_WEIGHT>
286.896

> <EXACT_MASS>
285.907554544

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
5.805278247285028

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
nickel(2+) ion sulfuric acid diamine sulfate

> <JCHEM_LOGP>
-0.8415520233333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.8964254257138706

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.034349054191991

> <JCHEM_POLAR_SURFACE_AREA>
80.25999999999999

> <JCHEM_REFRACTIVITY>
11.5274

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
nickel(2+) ion sulfuric acid diamine sulfate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0685

> <NAME>
Nickel ammonium sulfate hexahydrate

> <CAS>
15699-18-0

> <SYNONYMS>
Ammonium disulfatonickelate(II); Ammonium nickel sulfate; Diammonium nickel bis(sulphate); Nickel ammonium sulfate; Nickel ammonium sulfate (Ni(NH4)2(SO4)2); Nickel ammonium sulfic acid hexahydric acid; Nickel ammonium sulphate hexahydrate; Nickel ammonium sulphic acid hexahydric acid; Nickel(II) ammonium sulfate; Sulfuric acid, ammonium nickel(2+) salt (2:2:1)

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

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