Mrv0541 09051417112D          

 21 25  0  0  0  0            999 V2000
    1.2241   -0.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8232    0.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5772    0.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1682    0.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9338    1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2235    0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9490    1.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4350    1.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1696    1.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7741    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5539   -0.1061    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0298   -0.3050    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9085    0.0066    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6685    0.6842    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5554    0.4952    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1777    1.9610    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9950    2.2155    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6457    1.4202    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1558    2.8514    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3202    2.8089    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2486   -1.1006    0.0000 O   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  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  2  1  0  0  0  0
 12  3  1  0  0  0  0
 13  4  1  0  0  0  0
 14  5  1  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 19 10  1  0  0  0  0
 20 10  1  0  0  0  0
 21  1  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0138

> <DATABASE_NAME>
t3db

> <SMILES>
ClC12C(=O)C3(Cl)C4(Cl)C1(Cl)C1(Cl)C2(Cl)C3(Cl)C4(Cl)C1(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C10Cl10O/c11-2-1(21)3(12)6(15)4(2,13)8(17)5(2,14)7(3,16)9(6,18)10(8,19)20

> <INCHI_KEY>
LHHGDZSESBACKH-UHFFFAOYSA-N

> <FORMULA>
C10Cl10O

> <MOLECULAR_WEIGHT>
490.636

> <EXACT_MASS>
485.683441692

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
35.719668845801706

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
decachloropentacyclo[5.3.0.0²,⁶.0³,⁹.0⁴,⁸]decan-5-one

> <ALOGPS_LOGP>
5.91

> <JCHEM_LOGP>
6.354821992666667

> <ALOGPS_LOGS>
-5.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-8.359698754213978

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
83.1998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.84e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
kepone

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0138

> <NAME>
Chlordecone

> <CAS>
143-50-0

> <SYNONYMS>
Chlordecane; Chlordecone (kepone); Chlorodecone; Clordecone; Decachloro-1,3,4-metheno-2H-cyclobuta(cd)pentalen-2-one; Decachloroketone; Decachlorooctahydrokepone-2-one; Decachloropentacyclo(5.3.0.02,6.04,10.05,9)decan-3-one; Decachloropentacyclo[5.2.1.0(2,6).0(3,9).0(5,8)]decan-4-one; Decachlorotetracyclodecanone; Decachlorotetrahydro-4,7-methanoindeneone; Hlordecane; Kepone; Perchloropentacyclo(5.3.0.0(2,6).0(3,9).0(4,8))decan-5-one; Perchloropentacyclo[5.3.0.02,6.03,9.04,8]decan-5-one

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

$$$$