Mrv0541 02241204352D          

  7  6  0  0  0  0            999 V2000
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 Al  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1535

> <DATABASE_NAME>
t3db

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

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

> <INCHI_KEY>
VOITXYVAKOUIBA-UHFFFAOYSA-N

> <FORMULA>
C6H15Al

> <MOLECULAR_WEIGHT>
114.1648

> <EXACT_MASS>
114.098913921

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
14.551352866381793

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
triethylalumane

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
2.8840000000000003

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
31.0407

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triethylaluminium

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1535

> <NAME>
Triethylaluminium

> <CAS>
97-93-8

> <SYNONYMS>
Aluminumtriethanide; ATE; TEA; Triethylalane; Triethylaluminum solution

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

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