Mrv0541 09041413402D          

  8  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Al  0  1  0  0  0  0  0  0  0  0  0  0
    1.1196    0.0000    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.9464   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9464   -3.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1214   -2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7714   -2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9464   -2.4750    0.0000 Si  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  1  0  0  0  0
  8  7  1  0  0  0  0
M  CHG  7   1   3   2   2   3   1   4  -1   5  -1   6  -1   7  -1
M  END
> <DATABASE_ID>
T3D1566

> <DATABASE_NAME>
t3db

> <SMILES>
[Na+].[Al+3].[Ca++].[O-][Si]([O-])([O-])[O-]

> <INCHI_IDENTIFIER>
InChI=1S/Al.Ca.Na.O4Si/c;;;1-5(2,3)4/q+3;+2;+1;-4

> <INCHI_KEY>
IDZYHGDLWGVHQM-UHFFFAOYSA-N

> <FORMULA>
AlCaNaO4Si

> <MOLECULAR_WEIGHT>
182.131

> <EXACT_MASS>
181.889387132

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
5.1392162103982955

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
aluminium(3+) ion calcium sodium silicate

> <JCHEM_LOGP>
-2.6008

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.358981612572368

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.822075785408108

> <JCHEM_PKA_STRONGEST_BASIC>
-4.800283011255641

> <JCHEM_POLAR_SURFACE_AREA>
92.24

> <JCHEM_REFRACTIVITY>
5.7716

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
aluminium(3+) ion calcium sodium orthosilicate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1566

> <NAME>
Aluminum calcium sodium silicate

> <CAS>
44-01-0

> <SYNONYMS>
Aluminosilicic acid calcium sodium salt; Sodium calcium aluminosilicate

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

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