Mrv0541 02241205432D          

 10  9  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 Al  0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1487

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=O)O[Al](O)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/2C2H4O2.Al.H2O/c2*1-2(3)4;;/h2*1H3,(H,3,4);;1H2/q;;+3;/p-3

> <INCHI_KEY>
HQQUTGFAWJNQIP-UHFFFAOYSA-K

> <FORMULA>
C4H7AlO5

> <MOLECULAR_WEIGHT>
162.0769

> <EXACT_MASS>
162.010886775

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
13.602460021895425

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(acetyloxy)(hydroxy)alumanyl acetate

> <ALOGPS_LOGP>
0.21

> <JCHEM_LOGP>
-0.39960000000000007

> <ALOGPS_LOGS>
-1.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.576441283676186

> <JCHEM_PKA_STRONGEST_BASIC>
-3.421464582520036

> <JCHEM_POLAR_SURFACE_AREA>
72.83000000000001

> <JCHEM_REFRACTIVITY>
25.9968

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aluminum diacetate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1487

> <NAME>
Aluminium diacetate hydroxide

> <CAS>
142-03-0

> <SYNONYMS>
Aluminium diacetic acid hydroxide; Aluminum acetate, basic; Aluminum diaceate; Aluminum diacetate hydroxide; Aluminum hydroxide acetate; Aluminum hydroxyacetate; Aluminum subaceatate solution; Aluminum subacetate; Aluminum subacetate solution; Basic aluminum acetate; Basisches aluminium-acetat; Bis(acetato)hydroxyaluminum; Bis(acetato-o)hydroxyaluminium; Bis(acetato-o)hydroxyaluminum; Hydrosal; Hydroxyoaluminium diacetat

> <TYPES>
Organic Compound; Aluminum Compound; Organometallic; Drug; Synthetic Compound

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