Mrv0541 02241204182D          

  5  4  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0163

> <DATABASE_NAME>
t3db

> <SMILES>
ClCC(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C2H3Cl3/c3-1-2(4)5/h2H,1H2

> <INCHI_KEY>
UBOXGVDOUJQMTN-UHFFFAOYSA-N

> <FORMULA>
C2H3Cl3

> <MOLECULAR_WEIGHT>
133.404

> <EXACT_MASS>
131.930033217

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
10.433515323826706

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1,2-trichloroethane

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
2.1692048943333333

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
25.7097

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.93e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1, 2-trichloroethane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0163

> <NAME>
1,1,2-Trichloroethane

> <CAS>
79-00-5

> <SYNONYMS>
1,1, 2-Trichloroethane; 1,1,2-Trichloraethan; 1,1,2-Trichlorethane; 1,2,2-Trichloroethane; beta-T; Beta-trichloroethane; Beta.-trichloroethane; Ethane trichloride; Trichloroethane; Vinyl trichloride; Vinyltrichloride

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

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