Mrv1652305271900252D          

  6  5  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
    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  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  2  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0033

> <DATABASE_NAME>
t3db

> <SMILES>
ClC(Cl)=C(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C2Cl4/c3-1(4)2(5)6

> <INCHI_KEY>
CYTYCFOTNPOANT-UHFFFAOYSA-N

> <FORMULA>
C2Cl4

> <MOLECULAR_WEIGHT>
165.833

> <EXACT_MASS>
163.875410828

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
11.60498571923662

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetrachloroethene

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
2.615465689333333

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
50.775

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
perchloroethylene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0033

> <NAME>
Tetrachloroethylene

> <CAS>
127-18-4

> <SYNONYMS>
1,1,2, 2-Tetrachloroethylene; 1,1,2,2-Tetrachloroethene; 1,1,2,2-Tetrachloroethylene; Ankilostin; Antisal 1; Antisol 1; Carbon bichloride; Carbon dichloride; Didakene; Dow-per; Ethylene tetrachloride; Fedal-Un; Nema; PCE; Perawin; PERC; Perchlor; Perchlorethylene; Perchlorethylene, per; Perchloroethene; Perchloroethylene; Perclene; Perclene D; Perclene TG; Percloroetilene; Percosolve; PERK; Perklone; PerSec; Tetlen; Tetracap; Tetrachlooretheen; Tetrachlorathen; Tetrachlorethylene; Tetrachloro-Ethene; Tetrachloro-Ethylene; Tetrachloroethene; Tetracloroetene; Tetraguer; Tetraleno; Tetralex; Tetravec; Tetroguer; Tetropil

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

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