Mrv0541 02241204132D          

  7  4  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 P   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  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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
M  CHG  5   1   1   2   3   3  -1   5  -1   6  -1
M  END
> <DATABASE_ID>
T3D1549

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/Al.Na.H3O4P/c;;1-5(2,3)4/h;;(H3,1,2,3,4)/q+3;+1;/p-3

> <INCHI_KEY>
GHHVYBBTKTVOPA-UHFFFAOYSA-K

> <FORMULA>
AlNaO4P

> <MOLECULAR_WEIGHT>
144.9427

> <EXACT_MASS>
144.924728116

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
4.932886848468115

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
aluminium(3+) ion sodium phosphate

> <JCHEM_LOGP>
-1.0201038226666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.951626889535468

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7961261340181292

> <JCHEM_POLAR_SURFACE_AREA>
86.25

> <JCHEM_REFRACTIVITY>
11.2868

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
aluminium(3+) ion sodium phosphate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1549

> <NAME>
Sodium aluminum phosphate

> <CAS>
7785-88-8

> <SYNONYMS>
Aluminum sodium phosphate; Phosphoric acid, aluminium sodium salt; Phosphoric acid, aluminum sodium salt; Sodium aluminum phosphate, acidic or basic; Sodium aluminum phosphic acid

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

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