Mrv0541 02241205492D          

 24  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 N   0  3  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
    6.7179    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4786   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7179   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4786   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7179   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -5.7750    0.0000 Al  0  1  0  0  0  0  0  0  0  0  0  0
    5.1857   -6.6000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1857   -5.7750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1857   -4.9500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0107   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3607   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8393   -6.6000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.8393   -5.7750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8393   -4.9500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6643   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0143   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  2  0  0  0  0
M  CHG  6   1   1  14   3  15  -1  17  -1  20  -1  22  -1
M  END
> <DATABASE_ID>
FDB010659

> <DATABASE_NAME>
foodb

> <SMILES>
[NH4+].O.O.O.O.O.O.O.O.O.O.O.O.[Al+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/Al.H3N.2H2O4S.12H2O/c;;2*1-5(2,3)4;;;;;;;;;;;;/h;1H3;2*(H2,1,2,3,4);12*1H2/q+3;;;;;;;;;;;;;;;/p-3

> <INCHI_KEY>
WZUKKIPWIPZMAS-UHFFFAOYSA-K

> <FORMULA>
AlH28NO20S2

> <MOLECULAR_WEIGHT>
453.329

> <EXACT_MASS>
453.046147162

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
5.805291890677037

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
aluminium(3+) ion ammonium dodecahydrate disulfate

> <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>
aluminium(3+) ion ammonium dodecahydrate disulfate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB010659

> <GENERIC_NAME>
Ammonium alum

$$$$