Mrv0541 02241204352D          

  6  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
    2.8286   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8286    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8286    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6536    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0036    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
M  CHG  4   1   3   2  -1   4  -1   5  -1
M  END
> <DATABASE_ID>
T3D1519

> <DATABASE_NAME>
t3db

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

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

> <INCHI_KEY>
ILRRQNADMUWWFW-UHFFFAOYSA-K

> <FORMULA>
AlO4P

> <MOLECULAR_WEIGHT>
121.9529

> <EXACT_MASS>
121.934958441

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
4.932886848468115

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
aluminium(3+) ion 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 phosphate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1519

> <NAME>
Aluminium phosphate

> <CAS>
7784-30-7

> <SYNONYMS>
Aluminium orthophosphate, natural; Aluminium phosphic acid; Aluminophosphoric acid; Aluminum acid phosphate; Aluminum monophosphate; Aluminum phosphate; Aluminum phosphate (1:1); Aluminum phosphate, meta; Aluphos; Monoaluminum phosphate; Phosphaljel; Phosphalugel; Phosphoric acid, aluminum salt (1:1)

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

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