Mrv0541 08251413472D          

 25 29  0  0  0  0            999 V2000
    2.4277    0.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340    1.5207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6340   -0.1293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9497    1.2209    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0322    0.2530    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3484    1.1082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3484    0.2832    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4906    1.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906    0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050    1.5207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2050   -0.1293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9988    0.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2615    1.5412    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2644   -0.1479    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1840    2.3937    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1704   -1.0141    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8298    0.8375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7146   -0.1235    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0629    0.6957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6796    2.3445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8450   -0.9268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9372    2.0458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2730    0.5760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7609    1.8227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7609   -0.4312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  4  1  0  0  0  0
 10  8  1  0  0  0  0
 11  5  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  1  0  0  0
 11 16  1  1  0  0  0
 17 12  1  0  0  0  0
 18 12  1  0  0  0  0
 19  6  1  0  0  0  0
 19  7  1  0  0  0  0
  2 20  1  6  0  0  0
  3 21  1  6  0  0  0
  4 22  1  1  0  0  0
  5 23  1  1  0  0  0
  6 24  1  1  0  0  0
  7 25  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D0017

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]12O[C@@]1([H])[C@@]1([H])C[C@]2([H])[C@@]2([H])[C@]1([H])[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2/t2-,3+,4+,5-,6-,7+,10+,11-

> <INCHI_KEY>
DFBKLUNHFCTMDC-PICURKEMSA-N

> <FORMULA>
C12H8Cl6O

> <MOLECULAR_WEIGHT>
380.909

> <EXACT_MASS>
377.87063112

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
31.362931902832536

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,3S,6R,7R,8S,9S,11R)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.1³,⁶.0²,⁷.0⁹,¹¹]tridec-4-ene

> <ALOGPS_LOGP>
4.98

> <JCHEM_LOGP>
3.9471772736666666

> <ALOGPS_LOGS>
-6.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.206797485154136

> <JCHEM_POLAR_SURFACE_AREA>
12.53

> <JCHEM_REFRACTIVITY>
78.0071

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.05e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dieldrin

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0017

> <NAME>
Dieldrin

> <CAS>
60-57-1

> <SYNONYMS>
(1Aalpha,2beta,2aalpha,3beta,6beta,6aalpha,7beta,7aalpha)-3,4,5,6,9,9-hexachloro-1a,2,2a,3,6,6a,7,7a-octahydro-2,7:3,6-dimethanonaphtho[2,3-b]oxirene; (1R,4S,4AS,5R,6R,7S,8S,8ar)-1,2,3,4,10,10-hexachloro-1,4,4a,5,6,7,8,8a-octahydro-6,7-epoxy-1,4:5,8-dimethanonaphthalene; 1,2,3,4,10,10-Hexachloro-6,7-epoxy-1,4,4a,5,6,7,8,8a-octahydro-1,4-endo-exo-5,8-dimethanonaphthalene; Aldrin epoxide; Alvit; Alvit 55; Deildrin; Dieldren; Dieldrex; Dieldrine; Dieldrite; Dieldrix; Dielmoth; Dildrin; Dorytox; Exo-dieldrin; HEOD; Hexachloroepoxyoctahydro-endo,exo-dimethanonaphthalene; Illoxol; Insectlack; Kombi-albertan; Murdiel; Octalox; Oxralox; Panoram D-31; Quintox; Shelltox; Termitox; Termitoxrm

> <TYPES>
Organic Compound; Organochloride; Pesticide; Ether; Pollutant; Synthetic Compound

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