Mrv0541 09051416202D          

  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>
DB13323

> <DATABASE_NAME>
drugbank

> <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_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <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_NEUTRAL_CHARGE>
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>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB13323

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Trichloroethylene

> <SYNONYMS>
1,1-dichloro-2-chloroethylene; acetylene trichloride; ethinyl trichloride; ethylene trichloride; Narcogen; TCE; trichlor; Trichloräthen; Trichloräthylen; trichloréthylène; Trichloroethene; trichloroéthylène; Trichloroethylene; trichloroethylenum; triciene

> <INTERNATIONAL_BRANDS>
Chlorylen

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