Mrv0541 02241204162D          

 19 23  0  0  0  0            999 V2000
   -0.9037    2.0726    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2513    1.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1857    0.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9096    0.3620    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7978    0.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7331    0.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    0.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5287    1.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0046    0.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4775    1.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4684    1.1590    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1070    0.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5134   -0.4468    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3106   -0.4167    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5438    1.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444    2.6152    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4488    1.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1765    1.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9397    1.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 10 15  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0063

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1C2(Cl)C3C4CC5C3C(Cl)(C2(Cl)Cl)C1(Cl)C5C4=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H8Cl6O/c13-8-9(14)6-2-1-3(7(6)19)4-5(2)11(9,16)12(17,18)10(4,8)15/h2-6,8H,1H2

> <INCHI_KEY>
IZHZFAQWVKBTSL-UHFFFAOYSA-N

> <FORMULA>
C12H8Cl6O

> <MOLECULAR_WEIGHT>
380.909

> <EXACT_MASS>
377.87063112

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
31.130139678006888

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2,2,3,10,11-hexachloropentacyclo[5.4.1.0³,¹⁰.0⁴,¹².0⁵,⁹]dodecan-8-one

> <ALOGPS_LOGP>
4.81

> <JCHEM_LOGP>
4.320270692666666

> <ALOGPS_LOGS>
-5.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.214847626101534

> <JCHEM_PKA_STRONGEST_BASIC>
-7.5220570918587395

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
75.56099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
endrin ketone

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0063

> <NAME>
Endrin ketone

> <CAS>
53494-70-5

> <SYNONYMS>
delta-Keto 153; delta-Ketoendrin

> <TYPES>
Organic Compound; Organochloride; Pesticide; Ketone; Synthetic Compound

$$$$