Mrv1572004251604352D          

 17 19  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
    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
    2.6973    0.0099    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
   -0.2507    1.5516    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2682   -0.1367    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1993    2.3893    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1577   -1.0049    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5730    0.9560    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5835    0.1857    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9917   -0.8113    0.0000 O   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
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  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  6  2  0  0  0  0
 17  1  1  0  0  0  0
 17  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008055

> <DATABASE_NAME>
chemdb

> <SMILES>
ClC1=C(Cl)C2(Cl)C3C(COC3=O)C1(Cl)C2(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C9H4Cl6O2/c10-4-5(11)8(13)3-2(1-17-6(3)16)7(4,12)9(8,14)15/h2-3H,1H2

> <INCHI_KEY>
GIUKJJMBQBRFTN-UHFFFAOYSA-N

> <FORMULA>
C9H4Cl6O2

> <MOLECULAR_WEIGHT>
356.83

> <EXACT_MASS>
353.8342456

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
27.328324873907384

> <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-en-3-one

> <ALOGPS_LOGP>
4.41

> <JCHEM_LOGP>
3.2830617049999997

> <ALOGPS_LOGS>
-5.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.211032548901134

> <JCHEM_PKA_STRONGEST_BASIC>
-7.102229235903497

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
68.4984

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.33e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,7,8,9,10,10-hexachloro-4-oxatricyclo[5.2.1.0²,⁶]dec-8-en-3-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
Endosulfan lactone

> <CAS>
3868-61-9

$$$$