Mrv1572004251604342D          

 16 17  0  0  0  0            999 V2000
    1.5681    0.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4866   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9753    0.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4474   -0.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4918   -1.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7113   -0.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2001    0.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1186   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0793   -1.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3279   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0568    1.6182    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8938   -0.5711    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1031   -1.1014    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6101   -0.0440    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0457   -1.5945    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6668   -1.7818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
  6  2  1  0  0  0  0
  7  1  1  0  0  0  0
  7  3  2  0  0  0  0
  8  2  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  4  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13 10  1  0  0  0  0
 14 10  1  0  0  0  0
 15 10  1  0  0  0  0
 16  5  1  0  0  0  0
 16  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008021

> <DATABASE_NAME>
chemdb

> <SMILES>
ClC1=CC(=CC(Cl)=C1)C1(CC(Cl)(Cl)Cl)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C10H7Cl5O/c11-7-1-6(2-8(12)3-7)9(5-16-9)4-10(13,14)15/h1-3H,4-5H2

> <INCHI_KEY>
IBZHOAONZVJLOB-UHFFFAOYSA-N

> <FORMULA>
C10H7Cl5O

> <MOLECULAR_WEIGHT>
320.42

> <EXACT_MASS>
317.8939533

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
27.06859613587008

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,5-dichlorophenyl)-2-(2,2,2-trichloroethyl)oxirane

> <ALOGPS_LOGP>
4.74

> <JCHEM_LOGP>
4.257152078666666

> <ALOGPS_LOGS>
-6.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.238008673331617

> <JCHEM_POLAR_SURFACE_AREA>
12.53

> <JCHEM_REFRACTIVITY>
69.2318

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,5-dichlorophenyl)-2-(2,2,2-trichloroethyl)oxirane

> <JCHEM_VEBER_RULE>
1

> <NAME>
Tridiphane

> <CAS>
58138-08-2

$$$$