Mrv0541 02241204152D          

 17 19  0  0  0  0            999 V2000
    0.1278    0.0746    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0288   -0.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7762   -1.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6749   -1.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1351   -2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5344   -1.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1407   -0.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3795   -0.1598    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9362   -1.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7243   -1.1707    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6411   -2.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9087   -2.8206    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9106   -1.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9094   -2.4949    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9807   -0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4010    0.4529    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4674    0.5320    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0034

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1C=CC2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C10H5Cl7/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17/h1-5H

> <INCHI_KEY>
FRCCEHPWNOQAEU-UHFFFAOYSA-N

> <FORMULA>
C10H5Cl7

> <MOLECULAR_WEIGHT>
373.318

> <EXACT_MASS>
369.821094109

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
29.798861274738407

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.0²,⁶]deca-3,8-diene

> <ALOGPS_LOGP>
5.83

> <JCHEM_LOGP>
4.784291944666666

> <ALOGPS_LOGS>
-6.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
76.92949999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptachlor

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0034

> <NAME>
Heptachlor

> <CAS>
76-44-8

> <SYNONYMS>
1,4,5,6,7,8,8-Heptachloro-3a,4,7,7a-tetrahydro-4,7-methano-1H-indene; 1,4,5,6,7,8,8-Heptachlorotetrahydro-4,7-methanoindene; 1,5,7,8,9,10,10-Heptachlorotricyclo[5.2.1.0(2,6)]deca-3,8-diene; 3,4,5,6,7,8,8-A-heptachloro-alpha-Dicyclopentadiene; 3,4,5,6,7,8,8-Heptachlorodicyclopentadiene; 3,4,5,6,7,8,8a-Heptachlorodicyclopentadiene; 3-Chlorochlordene; Aahepta; Agroceres; Arbinex 30TN; Basaklor; Drinox; Drinox H-34; Heptachlorane; Heptachlore; Heptachlorotetrahydro-4,7-methanoindene; Heptagran; Heptagranox; Heptaklor; Heptamak; Heptamul; Heptasol; Heptox; Soleptax; Tetrahydro; Velsicol heptachlor

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

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