Mrv0541 08251413482D          

 19 21  0  0  0  0            999 V2000
    2.5702    1.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5588   -0.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9529    1.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0295    0.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4931    1.1106    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
    1.2101    1.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2000   -0.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9988    0.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2512    1.5444    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640   -0.1365    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1246    2.3832    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0911   -1.0031    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7667    0.7848    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6255    0.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5842    0.6729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3733    1.4237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3642   -0.0629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7267    0.6782    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
 17  1  1  0  0  0  0
 18  2  1  0  0  0  0
 19 16  2  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM000050

> <DATABASE_NAME>
chemdb

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

> <INCHI_KEY>
RDYMFSUJUZBWLH-UHFFFAOYSA-N

> <FORMULA>
C9H6Cl6O3S

> <MOLECULAR_WEIGHT>
406.925

> <EXACT_MASS>
403.81688099

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
31.81385198709113

> <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-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>
endosulfan

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0054

> <NAME>
Endosulfan

> <CAS>
115-29-7

> <SYNONYMS>
1,4,5,6,7,7-Hexachloro-5-norbornene-2,3-dimethanol cyclic sulfite; 1,4,5,6,7,7-Hexachloro-8,9,10-trinorborn-5-en-2,3-ylenedimethyl sulphite; 1,9,10,11,12,12-Hexachloro-4,6-dioxa-5-thiatricyclo[7.2.1.0(2,8)]dodec-10-ene 5-oxide; 1,9,10,11,12,12-hexachloro-4,6-dioxa-5λ⁴-thiatricyclo[7.2.1.0²,⁸]dodec-10-en-5-one; A-Endosulfan; A-Endosulfan-alpha; A-Thiodan; alpha,beta-1,2,3,4,7,7-Hexachlorobicyclo(2.2.1)-2-heptene-5,6-bisoxymethylene sulfite; Alpha-benzoepin; Alpha-endosulfan; Alpha-thiodan; Benzoepin; Benzo[e][1,3,2]dioxathiepin-3-oxide; Beosit; Chlorthiepin; Chlortiepin; Crisulfan; Cyclodan; Devisulfan; Devisulphan; Endocel; Endosalfan and metabolites; Endosol; Endosulfan 1; Endosulfan 35 EC; Endosulfan 35EC; Endosulfan a; Endosulfan I; Endosulfan I (alpha); Endosulfan II; Endosulfan, alpha; Endosulphan; Ensure; Hexachlorohexahydromethano 2,4,3-benzodioxathiepin-3-oxide; Hilda; Hildan; Insectophene; Kop-thiodan; Rasayansulfan; Sialan; Thifor; Thimul; Thiodan; Thiodan 35; Thiodan 4E Insecticide Liquid; Thiodan 4EC; Thiodan 4EC Insecticide; Thiodan 50 WP; Thiodan 50 WP Insecticide; Thiodan dust insecticide; Thiodan rophen; Thiofor; Thiomul; Thionate; Thionex; Thiosulfan; Thiosulfan tionel; Thiotox; Tionel; Tionex; Tiovel

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

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