Mrv1652307282022152D          

 26 28  0  0  0  0            999 V2000
    2.2259   -1.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4899   -1.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4151   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7006   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4151   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9862   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7006   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9862   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.6020    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -2.3645    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2717   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 14  7  1  0  0  0  0
 14 11  2  0  0  0  0
 14 13  1  0  0  0  0
 15  8  2  0  0  0  0
 15  9  1  0  0  0  0
 16 10  2  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18 12  2  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21  1  1  0  0  0  0
 21  2  1  0  0  0  0
 21 17  1  0  0  0  0
 21 19  1  0  0  0  0
 22 18  1  0  0  0  0
 23 18  1  0  0  0  0
 24 20  2  0  0  0  0
 25 13  1  0  0  0  0
 25 20  1  0  0  0  0
 26 15  1  0  0  0  0
 26 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1850

> <DATABASE_NAME>
t3db

> <SMILES>
CC1(C)C(C=C(Cl)Cl)C1C(=O)OCC1=CC(OC2=CC=CC=C2)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3

> <INCHI_KEY>
RLLPVAHGXHCWKJ-UHFFFAOYSA-N

> <FORMULA>
C21H20Cl2O3

> <MOLECULAR_WEIGHT>
391.288

> <EXACT_MASS>
390.07894992

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
39.43070122486337

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

> <ALOGPS_LOGP>
6.24

> <JCHEM_LOGP>
5.696099242333333

> <ALOGPS_LOGS>
-6.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6914374735348043

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
114.28240000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.91e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
permethrin

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1850

> <NAME>
Permethrin

> <CAS>
52645-53-1

> <SYNONYMS>
(3-Phenoxyphenyl)methyl (+-)-cis,trans-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate; 3-(2,2-Dichloroethenyl)-2,2-dimethylcyclopropane carboxylic acid, (3-phenoxyphenyl) methyl ester; Acticin; Elimite; Lyclear; Nix

> <TYPES>
Organic Compound; Organochloride; Pesticide; Ether; Pyrethroid; Ester; Drug; Metabolite; Household Toxin; Synthetic Compound

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