Mrv1652305271900312D          

  5  4  0  0  0  0            999 V2000
    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
    1.2375    0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0016

> <DATABASE_NAME>
t3db

> <SMILES>
ClC=C(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C2HCl3/c3-1-2(4)5/h1H

> <INCHI_KEY>
XSTXAVWGXDQKEL-UHFFFAOYSA-N

> <FORMULA>
C2HCl3

> <MOLECULAR_WEIGHT>
131.388

> <EXACT_MASS>
129.914383153

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
9.593047784605647

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1,2-trichloroethene

> <ALOGPS_LOGP>
2.45

> <JCHEM_LOGP>
2.17833483

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
35.177

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trichloroethylene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0016

> <NAME>
Trichloroethylene

> <CAS>
1979-01-06

> <SYNONYMS>
1,1,1-Trichloroethylene; 1,1,2-Trichloro-Ethene; 1,1,2-Trichloroethene; 1,1,2-Trichloroethylene; 1,1-Dichloro-2-chloroethylene; 1,2,2-Trichloroethylene; 1-Chloro-2,2-dichloroethylene; Acetylene trichloride; Algylen; Altene DG; Anamenth; Benzinol; Blacosolv; Blancosolv; C2HCl3; Cecolene; Chlorilen; Chlorylea; Chlorylen; Chorylen; Circosolv; Crawhaspol; Densi nfluat; Densinfluat; Disparit b; Distillex DS2; Dow-tri; Dukeron; Ethinyl trichloride; Ethylene trichloride; Fleck-flip; Flock flip; Fluate; Gemalgene; Germalgene; Lanadin; Lethurin; Narcogen; Narkogen; Narkosoid; Nialk; Perm-a-chlor; Perm-a-clor; Petzinol; Philex; TCE; Tce (chlorohydrocarbon); Threthylen; Threthylene; Trethylene; TRI; Tri-Clene; Tri-plus; Tri-plus m; Triasol; Tric hloroethene; Trichlooretheen; Trichloorethyleen, tri; Trichloraethen; Trichloraethylen; Trichloran; Trichlorathane; Trichloren; Trichlorethene; Trichlorethylene; Trichlorethylenum; Trichloro-Ethene; Trichloro-Ethylene; Trichloroethene; TrichloroetheneI; Trichloroethylene (tce); Trichloroethylenum; Trichlorothene; Triciene; Tricloretene; Tricloroetilene; Tricloroetileno; Trielene; Trielin; Trielina; Trieline; Trik lone; Triklone; Triklone N; Trilen; Trilene; Trilene TE-141; Triline; Trimar; Triol; Vestrol; Vitran; Westrosol

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

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