Mrv0541 02241205212D          

 12  8  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
    1.1196    0.0000    0.0000 Al  0  1  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
    0.0000   -2.4750    0.0000 S   0  0  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
    0.8250   -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
    3.6536   -3.3000    0.0000 O   0  5  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
    3.6536   -1.6500    0.0000 O   0  5  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
    2.8286   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  2  0  0  0  0
M  CHG  6   1   1   2   3   3  -1   5  -1   8  -1  10  -1
M  END
> <DATABASE_ID>
T3D1546

> <DATABASE_NAME>
t3db

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

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

> <INCHI_KEY>
GJPYYNMJTJNYTO-UHFFFAOYSA-J

> <FORMULA>
AlNaO8S2

> <MOLECULAR_WEIGHT>
242.097

> <EXACT_MASS>
241.874766472

> <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 sodium 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 sodium disulfate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1546

> <NAME>
Aluminum sodium sulfate

> <CAS>
10102-71-3

> <SYNONYMS>
Aluminium sodium bis(sulphate); Aluminum sodium sulfate (AlNa(SO4)2); Aluminum sodium sulfate, NaAl(SO4)2; Aluminum sodium sulfic acid; Aluminum sodium sulphate; Aluminum sodium sulphic acid; Metaphosphoric acid, (H6P6O18), calcium salt; Soda alum; Sodium alum; Sodium aluminum sulfate; Sodium aluminum sulfate (NaAl(SO4)2); Sulfuric acid, aluminum sodium salt (2:1:1)

> <TYPES>
Inorganic Compound; Aluminum Compound; Industrial/Workplace Toxin; Synthetic Compound

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