Mrv1652307282022252D          

 20 22  0  0  0  0            999 V2000
    2.5700    1.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5586   -0.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9527    1.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0293    0.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4931    1.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4880    0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    1.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1999   -0.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9987    0.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2609    1.5502    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2734   -0.1425    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1238    2.3967    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0908   -1.0142    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7411    0.7803    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6349    0.0696    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4732    1.1622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4686    0.1855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3730    1.4236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3639   -0.0629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7264    0.6781    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  2  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  6  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15  9  1  0  0  0  0
 18  1  1  0  0  0  0
 19  2  1  0  0  0  0
 20 16  2  0  0  0  0
 20 17  2  0  0  0  0
 20 18  1  0  0  0  0
 20 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0055

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C(Cl)C2(Cl)C3COS(=O)(=O)OCC3C1(Cl)C2(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C9H6Cl6O4S/c10-5-6(11)8(13)4-2-19-20(16,17)18-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2

> <INCHI_KEY>
AAPVQEMYVNZIOO-UHFFFAOYSA-N

> <FORMULA>
C9H6Cl6O4S

> <MOLECULAR_WEIGHT>
422.925

> <EXACT_MASS>
419.811795612

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
32.644550716609146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,9,10,11,12,12-hexachloro-4,6-dioxa-5lambda6-thiatricyclo[7.2.1.0^{2,8}]dodec-10-ene-5,5-dione

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
3.161313103

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
78.419

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,9,10,11,12,12-hexachloro-4,6-dioxa-5lambda6-thiatricyclo[7.2.1.0^{2,8}]dodec-10-ene-5,5-dione

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0055

> <NAME>
Endosulfan sulfate

> <CAS>
1031-07-8

> <SYNONYMS>
Endosulfan sulfate solution; Endosulfan sulfic acid; Endosulfan sulphate; Endosulfan sulphic acid; Endosulphan sulphate; Thiodan sulfate

> <TYPES>
Organic Compound; Organochloride; Pesticide; Ester; Pollutant; Food Toxin; Synthetic Compound

$$$$