Mrv0541 02241205212D          

 10  9  0  0  0  0            999 V2000
    1.4289   -4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.6664    0.0000 Al  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1554

> <DATABASE_NAME>
t3db

> <SMILES>
CCO[Al](OCC)OCC

> <INCHI_IDENTIFIER>
InChI=1S/3C2H5O.Al/c3*1-2-3;/h3*2H2,1H3;/q3*-1;+3

> <INCHI_KEY>
JPUHCPXFQIXLMW-UHFFFAOYSA-N

> <FORMULA>
C6H15AlO3

> <MOLECULAR_WEIGHT>
162.163

> <EXACT_MASS>
162.083657787

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
17.90069086749292

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
triethoxyalumane

> <ALOGPS_LOGP>
1.66

> <JCHEM_LOGP>
1.8525999999999998

> <ALOGPS_LOGS>
-0.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2660099512357

> <JCHEM_POLAR_SURFACE_AREA>
27.69

> <JCHEM_REFRACTIVITY>
35.3865

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.43e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aluminum ethoxide

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1554

> <NAME>
Aluminum ethylate

> <CAS>
555-75-9

> <SYNONYMS>
Aluminium triethanolate; Aluminum ethoxide; Aluminum ethylic acid; Aluminum tri(ethanolate); Aluminum triethanolate; Ethanol, aluminum salt; Ethyl alcohol, aluminum salt; Triethoxyaluminum

> <TYPES>
Organic Compound; Aluminum Compound; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

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