Mrv1718007121812432D          

 13  9  0  0  0  0            999 V2000
    1.1007    0.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0668    1.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250   -1.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3879    0.5771    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.3976   -0.6644    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0862    0.6449    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0813   -0.6789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3394    1.8669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8233   -0.6449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5430    0.1261    0.0000 Al  0  1  0  0  0  0  0  0  0  0  0  0
    1.8233    0.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1444   -1.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7699    1.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  1  2  0  0  0  0
  8  2  2  0  0  0  0
  9  3  2  0  0  0  0
 11  1  1  0  0  0  0
 12  3  1  0  0  0  0
 13  2  1  0  0  0  0
M  CHG  4   4  -1   5  -1   6  -1  10   3
M  END
> <DATABASE_ID>
DB14518

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/3C2H4O2.Al/c3*1-2(3)4;/h3*1H3,(H,3,4);/q;;;+3/p-3

> <INCHI_KEY>
WCOATMADISNSBV-UHFFFAOYSA-K

> <FORMULA>
C6H9AlO6

> <MOLECULAR_WEIGHT>
204.1136

> <EXACT_MASS>
204.021451461

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
4.956734056404358

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
aluminium(3+) triacetate

> <ALOGPS_LOGP>
0.67

> <JCHEM_LOGP>
-0.2233457143333334

> <ALOGPS_LOGS>
-1.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.543439679000835

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
23.480800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aluminum acetate solution

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14518

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT001466

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Aluminum acetate

> <SYNONYMS>
Aluminum acetate

> <PRODUCTS>
Astringent; Buro-sol Otic Solution; Dermaleve; Dermeleve; Dermeleve Anti Itch Scalp Serum; Domeboro; Domeboro Cooling; Humco Aluminum Acetate Burrow; Oti-sol; Pedi-Boro Soak Paks; Skin protectant; Star-otic Solution; TriCalm Extra Strength; TriCalm Hydrogel; ZO MEDICAL SURFATROL Astringent; ZO Skin Health Astringent Solution; ZO Skin Health Post Procedure Program; ZO Skin Health Post Procedure Recovery System; Zo Medical Zo Post Procedure Recovery System

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