Mrv0541 02241204162D          

 19 23  0  0  0  0            999 V2000
    0.4558   -0.2496    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2057   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4903    0.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3668    1.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2051    1.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4913    0.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2565    0.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8102    0.6709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8496   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899    0.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7132    0.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069    0.9321    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9583    0.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1901    0.7269    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4433   -0.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6627   -0.5958    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4350   -1.5090    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0577   -0.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9846   -1.4221    0.0000 Cl  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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
  2 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM000065

> <DATABASE_NAME>
chemdb

> <SMILES>
ClC12C3C4CC(C=O)C5C4C(Cl)(C13Cl)C(Cl)(Cl)C25Cl

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

> <INCHI_KEY>
HCTWZIFNBBCVGM-UHFFFAOYSA-N

> <FORMULA>
C12H8Cl6O

> <MOLECULAR_WEIGHT>
380.909

> <EXACT_MASS>
377.87063112

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
31.4230891683084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4,5,6,6,7-hexachloropentacyclo[6.3.0.0²,⁴.0³,⁷.0⁵,⁹]undecane-10-carbaldehyde

> <ALOGPS_LOGP>
5.13

> <JCHEM_LOGP>
3.6422279489999996

> <ALOGPS_LOGS>
-5.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.809263279399485

> <JCHEM_PKA_STRONGEST_BASIC>
-7.028720513171525

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
75.57209999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.23e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5,6,6,7-hexachloropentacyclo[6.3.0.0²,⁴.0³,⁷.0⁵,⁹]undecane-10-carbaldehyde

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0069

> <NAME>
Endrin aldehyde

> <CAS>
7421-93-4

> <SYNONYMS>
1,2,4-Methenocyclopenta[cd]pentalene-5-carboxaldehyde

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

$$$$