Mrv1652305271900052D          

 18 19  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9962    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    2.9519    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    3.6664    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1308    2.6499    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2982    1.8249    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 10  1  0  0  0  0
 15  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  7  2  0  0  0  0
 17  8  2  0  0  0  0
 18 10  1  0  0  0  0
 18 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4482

> <DATABASE_NAME>
t3db

> <SMILES>
ClC(Cl)C(Cl)(Cl)SN1C(=O)C2CC=CCC2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H9Cl4NO2S/c11-9(12)10(13,14)18-15-7(16)5-3-1-2-4-6(5)8(15)17/h1-2,5-6,9H,3-4H2

> <INCHI_KEY>
JHRWWRDRBPCWTF-UHFFFAOYSA-N

> <FORMULA>
C10H9Cl4NO2S

> <MOLECULAR_WEIGHT>
349.061

> <EXACT_MASS>
346.910810055

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
30.031629413182117

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1,1,2,2-tetrachloroethyl)sulfanyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1,3-dione

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
3.948791137333333

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.892796004799543

> <JCHEM_POLAR_SURFACE_AREA>
37.38

> <JCHEM_REFRACTIVITY>
77.48929999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
crisfolatan

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4482

> <NAME>
Captafol

> <CAS>
2425-06-1

> <SYNONYMS>
3a,4,7,7a-Tetrahydro-2-[(1,1,2,2-tetrachloroethyl)thio]-1H-isoindole-1,3(2H)-dione, 9CI; Alfloc; Arborseal; Difolatan, JMAF; Folcid; Foltaf; Haipen 50; N-(1,1,2,2-Tetrachloroethylthio)-4-cyclohexene-1,2-dicarboximide, 8CI; Nalco 7046; Proxel EF; Saprirearine; Tetrachloroethylthiotetrahydrophthalimide

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amide; Food Toxin; Metabolite; Synthetic Compound; Fungicide

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