Mrv0541 02241204122D          

 27 28  0  0  0  0            999 V2000
    7.9697    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697    3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408    2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    4.0145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.5855    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0827    5.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0291    5.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    4.9500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408    5.7750    0.0000 F   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  0  0  0  0
  5  7  2  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
 14 13  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 13 21  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
  7 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1851

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=C(F)C(F)=C(COC(=O)C2C(C=C(Cl)C(F)(F)F)C2(C)C)C(F)=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C17H14ClF7O2/c1-6-11(19)13(21)7(14(22)12(6)20)5-27-15(26)10-8(16(10,2)3)4-9(18)17(23,24)25/h4,8,10H,5H2,1-3H3

> <INCHI_KEY>
ZFHGXWPMULPQSE-UHFFFAOYSA-N

> <FORMULA>
C17H14ClF7O2

> <MOLECULAR_WEIGHT>
418.734

> <EXACT_MASS>
418.057054834

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
32.96529720626855

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2,3,5,6-tetrafluoro-4-methylphenyl)methyl 3-(2-chloro-3,3,3-trifluoroprop-1-en-1-yl)-2,2-dimethylcyclopropane-1-carboxylate

> <ALOGPS_LOGP>
5.46

> <JCHEM_LOGP>
5.513537993666668

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.096960210467077

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
84.871

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2,3,5,6-tetrafluoro-4-methylphenyl)methyl 3-(2-chloro-3,3,3-trifluoroprop-1-en-1-yl)-2,2-dimethylcyclopropane-1-carboxylate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1851

> <NAME>
Tefluthrin

> <CAS>
79538-32-2

> <SYNONYMS>
Force; Forza; Tefluthrine; Tetrafluthrin

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

$$$$