Mrv0541 02241204372D          

 29 31  0  0  0  0            999 V2000
    6.8427   -6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427   -6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283   -5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -5.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -6.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -4.8395    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -6.4895    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.7914    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -5.3625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3847   -4.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3311   -4.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283   -4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572   -4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572   -5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2717   -6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9862   -5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7006   -6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7006   -6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9862   -7.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2717   -6.9020    0.0000 C   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  9 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1843

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=C(COC(=O)C2C(C=C(Cl)C(F)(F)F)C2(C)C)C=CC=C1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H22ClF3O2/c1-14-16(10-7-11-17(14)15-8-5-4-6-9-15)13-29-21(28)20-18(22(20,2)3)12-19(24)23(25,26)27/h4-12,18,20H,13H2,1-3H3

> <INCHI_KEY>
OMFRMAHOUUJSGP-UHFFFAOYSA-N

> <FORMULA>
C23H22ClF3O2

> <MOLECULAR_WEIGHT>
422.868

> <EXACT_MASS>
422.12604227

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
41.294565956607286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-methyl-3-phenylphenyl)methyl 3-(2-chloro-3,3,3-trifluoroprop-1-en-1-yl)-2,2-dimethylcyclopropane-1-carboxylate

> <ALOGPS_LOGP>
5.71

> <JCHEM_LOGP>
6.589955610333334

> <ALOGPS_LOGS>
-6.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.096552843549804

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
109.14160000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.40e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-methyl-3-phenylphenyl)methyl 3-(2-chloro-3,3,3-trifluoroprop-1-en-1-yl)-2,2-dimethylcyclopropane-1-carboxylate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1843

> <NAME>
Bifenthrin

> <CAS>
82657-04-3

> <SYNONYMS>
Bifenthrine; Bifentrin; Biphenate; Biphenthrin; Biphentrin; Brigade; Capture; Talstar

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

$$$$