Mrv0541 02241205532D          

 13  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4786    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827   -2.0625    0.0000 Ni  0  0  0  0  0  0  0  0  0  0  0  0
    5.0972   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8116   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5261   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8116   -2.8875    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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0684

> <DATABASE_NAME>
t3db

> <SMILES>
O.O.O.O.CC(=O)O[Ni]OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/2C2H4O2.Ni.4H2O/c2*1-2(3)4;;;;;/h2*1H3,(H,3,4);;4*1H2/q;;+2;;;;/p-2

> <INCHI_KEY>
OINIXPNQKAZCRL-UHFFFAOYSA-L

> <FORMULA>
C4H14NiO8

> <MOLECULAR_WEIGHT>
248.8426

> <EXACT_MASS>
248.004215346

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.217201478724615

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(acetyloxy)nickelio acetate tetrahydrate

> <JCHEM_LOGP>
-0.8634

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.410591373369049

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
23.4322

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
nickel acetate tetrahydrate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0684

> <NAME>
Nickel acetate

> <CAS>
373-02-4

> <SYNONYMS>
Nickel (II) acetate; Nickel acetic acid; Nickel diacetate; Nickel(2+) acetate; nickel(2+) diacetate; Nickel(II) acetate; Nickelous acetate

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

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