Mrv1572004161622012D          

 11  3  0  0  0  0            999 V2000
    0.4125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5946    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7696    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7768    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9518    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 Al  0  0  0  0  0  0  0  0  0  0  0  0
    3.1821   -1.6500    0.0000 Al  0  3  0  0  0  0  0  0  0  0  0  0
    2.3571   -1.6500    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    5.1857   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
M  CHG  2   8   1   9  -1
M  RAD  3   1   2   3   2   5   2
M  END
> <DATABASE_ID>
CHEM001319

> <DATABASE_NAME>
chemdb

> <SMILES>
[Al].[Al+].Cl.Cl.[Cl-].[CH2]C.[CH2]C.[CH2]C

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

> <INCHI_KEY>
BHWVPSFHJFATFN-UHFFFAOYSA-M

> <FORMULA>
C6H17Al2Cl3

> <MOLECULAR_WEIGHT>
249.52

> <EXACT_MASS>
248.0026606

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
4.148626402120881

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
1.3169

> <ALOGPS_LOGS>
0.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
9.912

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.26e+01 g/l

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1551

> <NAME>
Ethylaluminum sesquichloride

> <CAS>
12075-68-2

> <SYNONYMS>
Aluminum, di-.mu.-chlorochlorotriethyldi-; 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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