Mrv0541 02241205432D          

 11 11  0  0  0  0            999 V2000
   -0.9678   -0.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709   -0.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.1709    0.0000 Al  0  0  0  0  0  0  0  0  0  0  0  0
    0.9959   -0.7542    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709    0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.9959    0.0000 Al  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709    1.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9678    1.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    1.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7928    1.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    0.4125    0.0000 Cl  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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
  3 11  1  0  0  0  0
M  RAD  2   5   2  11   2
M  END
> <DATABASE_ID>
T3D1551

> <DATABASE_NAME>
t3db

> <SMILES>
CC[Al]1(Cl)[Cl][Al](CC)(CC)[Cl]1

> <INCHI_IDENTIFIER>
InChI=1S/3C2H5.2Al.ClH.2Cl/c3*1-2;;;;;/h3*1H2,2H3;;;1H;;/q;;;;+1;;;/p-1

> <INCHI_KEY>
WVXXAYXXQRNBFP-UHFFFAOYSA-M

> <FORMULA>
C6H15Al2Cl3

> <MOLECULAR_WEIGHT>
247.505

> <EXACT_MASS>
245.987010483

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
23.812310431826138

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <ALOGPS_LOGP>
3.97

> <JCHEM_LOGP>
5.3949

> <ALOGPS_LOGS>
-2.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
49.8292

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.98e+00 g/l

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1551

> <NAME>
Ethylaluminum sesquichloride

> <CAS>
12075-68-2

> <SYNONYMS>
Di-m-chlorido(chloro)triethyldialuminum; Sesquiethylaluminum chloride; Trichlorotriethyldialuminium; Trichlorotriethyldialuminum; Triethylaluminum sesquichloride; Triethyldialuminum trichloride; Triethyltrichlorodialuminum

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

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