Mrv1572004251604332D          

 16 18  0  0  0  0            999 V2000
    2.7108    1.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6973    0.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9549    1.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0277    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4947    1.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4864    0.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    1.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1967   -0.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9988    0.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2530    1.5529    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2705   -0.1382    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1992    2.3925    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1651   -1.0082    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5640    0.9664    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5982    0.1758    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1889    0.6724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15  9  1  0  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008001

> <DATABASE_NAME>
chemdb

> <SMILES>
ClC1=C(Cl)C2(Cl)C3COCC3C1(Cl)C2(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C9H6Cl6O/c10-5-6(11)8(13)4-2-16-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2

> <INCHI_KEY>
CKPWHXBGVRURFU-UHFFFAOYSA-N

> <FORMULA>
C9H6Cl6O

> <MOLECULAR_WEIGHT>
342.85

> <EXACT_MASS>
339.854981

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
27.265273378104247

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,7,8,9,10,10-hexachloro-4-oxatricyclo[5.2.1.0²,⁶]dec-8-ene

> <ALOGPS_LOGP>
4.68

> <JCHEM_LOGP>
3.371493116

> <ALOGPS_LOGS>
-5.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.127801048498642

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
68.69610000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,7,8,9,10,10-hexachloro-4-oxatricyclo[5.2.1.0²,⁶]dec-8-ene

> <JCHEM_VEBER_RULE>
1

> <NAME>
Endosulfan ether

> <CAS>
3369-52-6

$$$$