Mrv0541 02241204182D          

  4  3  0  0  0  0            999 V2000
    1.2375    0.7145    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
    1.2375   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
  2  4  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0160

> <DATABASE_NAME>
t3db

> <SMILES>
CC(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C2H4Cl2/c1-2(3)4/h2H,1H3

> <INCHI_KEY>
SCYULBFZEHDVBN-UHFFFAOYSA-N

> <FORMULA>
C2H4Cl2

> <MOLECULAR_WEIGHT>
98.959

> <EXACT_MASS>
97.969005542

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
8.394011880883143

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1-dichloroethane

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
1.5184708059999998

> <ALOGPS_LOGS>
-1.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
21.2806

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1-dichloroethane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0160

> <NAME>
1,1-Dichloroethane

> <CAS>
75-34-3

> <SYNONYMS>
1,1-Dichlorethane; 1,1-Ethylidene dichloride; 1-Dichloro-ethane; Alpha,alpha-dichloroethane; Assymmetrical dichloroethane; Chlorinated hydrochloric ether; Dichloromethylmethane; Ethylidene chloride; Ethylidene dichloride

> <TYPES>
Organic Compound; Industrial Precursor/Intermediate; Organochloride; Solvent; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

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