Mrv0541 10071412112D          

 19 21  0  0  0  0            999 V2000
   -0.4595   -2.6321    0.0000 Cl  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
    0.5004   -1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1135   -0.8486    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1407   -0.9495    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3626   -0.1549    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
    2.7390   -1.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3881   -1.7341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3946   -2.5591    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1407   -2.9110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7536   -3.0785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480   -2.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841   -2.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9106   -1.6699    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8432   -2.4920    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  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  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  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0067

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C(Cl)[C@]2(Cl)C3COS(=O)OCC3[C@@]1(Cl)C2(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2/t3?,4?,7-,8+,19?

> <INCHI_KEY>
RDYMFSUJUZBWLH-QTSFFCDASA-N

> <FORMULA>
C9H6Cl6O3S

> <MOLECULAR_WEIGHT>
406.925

> <EXACT_MASS>
403.81688099

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
31.67802909984984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,9S)-1,9,10,11,12,12-hexachloro-4,6-dioxa-5λ⁴-thiatricyclo[7.2.1.0²,⁸]dodec-10-en-5-one

> <ALOGPS_LOGP>
4.32

> <JCHEM_LOGP>
2.5991262023333332

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.4864099707963145

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
76.9761

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,9S)-1,9,10,11,12,12-hexachloro-4,6-dioxa-5λ⁴-thiatricyclo[7.2.1.0²,⁸]dodec-10-en-5-one

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0067

> <NAME>
beta Endosulfan

> <CAS>
33213-65-9

> <SYNONYMS>
Alpha-thionex; b Endosulfan; b-endosulfan; B-endosulfan-beta; b-thiodan; Beta-benzoepin; Beta-endosulfan; Beta-thiodan; Endosulfan 2; Endosulfan b; Endosulfan, beta; Endosulfan-b; β Endosulfan

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

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