Mrv0541 10151413552D          

 18 21  0  0  0  0            999 V2000
    3.3484    1.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3484    0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8402    0.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6339    1.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6339   -0.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9496    1.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0321    0.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4905    1.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4905    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   -0.1292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9987    0.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2645    1.5415    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2695   -0.1439    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1453    2.3992    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1218   -1.0167    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6497    0.7621    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6541   -0.0260    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  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
M  END
> <DATABASE_ID>
T3D0024

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C(Cl)[C@]2(Cl)C3C4CC(C=C4)C3[C@@]1(Cl)C2(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H8Cl6/c13-8-9(14)11(16)7-5-2-1-4(3-5)6(7)10(8,15)12(11,17)18/h1-2,4-7H,3H2/t4?,5?,6?,7?,10-,11+

> <INCHI_KEY>
QBYJBZPUGVGKQQ-LYSYVJQESA-N

> <FORMULA>
C12H8Cl6

> <MOLECULAR_WEIGHT>
364.91

> <EXACT_MASS>
361.875716498

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
30.84512028943341

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,8S)-1,8,9,10,11,11-hexachlorotetracyclo[6.2.1.1³,⁶.0²,⁷]dodeca-4,9-diene

> <ALOGPS_LOGP>
5.90

> <JCHEM_LOGP>
4.729266718666667

> <ALOGPS_LOGS>
-6.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
79.75679999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.11e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,8S)-1,8,9,10,11,11-hexachlorotetracyclo[6.2.1.1³,⁶.0²,⁷]dodeca-4,9-diene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0024

> <NAME>
Aldrin

> <CAS>
309-00-2

> <SYNONYMS>
Aldocit; Aldrex; Aldrex 30; Aldrex 40; Aldrin dust; Aldrin-r; Aldrite; Aldron; Aldrosol; Algran; Altox; Drinox; Hexachlorohexahydro-endo, exo-dimethanonaphthalene; Hexachlorohexahydro-endo,exo-dimethanonaphthalene; Hexachlorohexahydro-endo-exo-dimethanonaphthalene; HHDN; HHPN; Kortofin; Murald; Octalene; Seedrin; Soilgrin; Tatuzinho; Tipula

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

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