Mrv1909 04282019512D          

 10  9  0  0  0  0            999 V2000
    0.3571   -0.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -0.2077    0.0000 Al  0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    0.6176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715   -0.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715   -1.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -1.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    1.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    1.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715    0.6176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
> <DATABASE_ID>
DB15679

> <DATABASE_NAME>
drugbank

> <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_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00037876591521536875

> <JCHEM_AVERAGE_POLARIZABILITY>
13.602459641470881

> <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_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.576441283676184

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4214645825200365

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
25.9968

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aluminium diacetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15679

> <DRUG_GROUPS>
approved; experimental

> <GENERIC_NAME>
Aluminum subacetate

> <SYNONYMS>
Aluminum diaceate; Aluminum diacetate; Aluminum hydroxyacetate; Aluminum subacetate

> <PRODUCTS>
Buro Sol Antiseptic Powder

$$$$