Mrv0541 02241204582D          

  5  4  0  0  0  0            999 V2000
    2.4750   -1.4289    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 Zn  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
M  END
> <DATABASE_ID>
T3D0748

> <DATABASE_NAME>
t3db

> <SMILES>
CC[Zn]CC

> <INCHI_IDENTIFIER>
InChI=1S/2C2H5.Zn/c2*1-2;/h2*1H2,2H3;

> <INCHI_KEY>
HQWPLXHWEZZGKY-UHFFFAOYSA-N

> <FORMULA>
C4H10Zn

> <MOLECULAR_WEIGHT>
123.531

> <EXACT_MASS>
122.007396898

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
10.496548347922863

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
diethylzinc

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
1.1116000000000001

> <ALOGPS_LOGS>
-0.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
20.6938

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diethylzinc

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0748

> <NAME>
Diethylzinc

> <CAS>
557-20-0

> <SYNONYMS>
(C2H5)2Zn; DEZ; Diethyl zinc; Diethylzinc solution; Diethylzink; Zinc diethyl; Zinc ethide; Zinc ethyl; Zincdiethyl; ZnEt2

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

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