Mrv0541 02241204152D          

 18 21  0  0  0  0            999 V2000
   -0.2767    0.5907    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3920   -0.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7118   -0.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5121   -0.7236    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7025   -1.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.3151    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1341   -2.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9041   -1.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9737   -0.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1325   -0.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9223   -1.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6293   -2.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4664   -1.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2560   -1.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4078   -0.5913    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521   -2.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2614   -1.8936    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7059   -2.7984    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1023

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C(Cl)C2(Cl)C3C4CC(C=C4)C3C1(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

> <INCHI_KEY>
QBYJBZPUGVGKQQ-UHFFFAOYSA-N

> <FORMULA>
C12H8Cl6

> <MOLECULAR_WEIGHT>
364.91

> <EXACT_MASS>
361.875716498

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
30.84545225163621

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
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

> <JCHEM_REFRACTIVITY>
79.75679999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.11e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aldrin

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1023

> <NAME>
Isodrin

> <CAS>
465-73-6

> <SYNONYMS>
Compound 711; Experimental insecticide 711; Isodrin (insecticide); Latka 711; Rcra waste number P060

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

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