Mrv1652305261923512D          

  5  4  0  0  0  0            999 V2000
    0.8250   -0.8250    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
    0.8250    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    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
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0097

> <DATABASE_NAME>
t3db

> <SMILES>
CC(Cl)(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C2H3Cl3/c1-2(3,4)5/h1H3

> <INCHI_KEY>
UOCLXMDMGBRAIB-UHFFFAOYSA-N

> <FORMULA>
C2H3Cl3

> <MOLECULAR_WEIGHT>
133.404

> <EXACT_MASS>
131.930033217

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
10.354037673293911

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1,1-trichloroethane

> <ALOGPS_LOGP>
2.45

> <JCHEM_LOGP>
2.075951796

> <ALOGPS_LOGS>
-1.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
26.2173

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trichloroethane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0097

> <NAME>
1,1,1-Trichloroethane

> <CAS>
71-55-6

> <SYNONYMS>
1,1,1 Trichloroethane; 1,1,1-TCE; 1,1,1-Trichloraethan; 1,1,1-Trichlorathan; 1,1,1-Trichlorethane; 1,1,1-Trichloro-2-(O-chlorophenyl)-2-(p-chlorophenyl)ethane; 1,1,1-Trichloro-Ethane; 1,1,1-Tricloroetano; 2-(2-Chlorophenyl)-2-(4-chlorophenyl)-1,1,1-trichloroethane; Aerothene TT; alpha-T; alpha-Trichloroethane; CH3CCl3; Chlorotene; Chlorothane NU; Chlorothene; Chlorten; Cleanite; Distillex DS1; Ethana; Ethana NU; Genklene LB; ICI-CF 2; Inhibisol; Methyl-Chloroform; Methylchloroform; Methyltrichloromethane; Solvethane; Tafclean; Tri-ethane; Trichloro-1,1,1-ethane; Trichloroethane; Trichloromethylmethane

> <TYPES>
Organic Compound; Organochloride; Solvent; Pollutant; Food Toxin; Metabolite; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

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