Mrv1652307282022242D          

 26 28  0  0  0  0            999 V2000
    0.3020   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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
    7.5572   -5.6645    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   -4.8395    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   -2.3645    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
    6.8427   -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
    1.0164   -3.1895    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
    8.2717   -4.4270    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
    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
    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
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  1  0  0  0  0
 16  1  1  0  0  0  0
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 17 15  1  0  0  0  0
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 18 11  1  0  0  0  0
 19 12  2  0  0  0  0
 19 14  1  0  0  0  0
 20 13  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23  3  1  0  0  0  0
 23  4  1  0  0  0  0
 23 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  2  0  0  0  0
 25 15  1  0  0  0  0
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 26 18  1  0  0  0  0
 26 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1026

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)=CC1C(C(=O)OCC2=CC(OC3=CC=CC=C3)=CC=C2)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3

> <INCHI_KEY>
SBNFWQZLDJGRLK-UHFFFAOYSA-N

> <FORMULA>
C23H26O3

> <MOLECULAR_WEIGHT>
350.4507

> <EXACT_MASS>
350.188194698

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
39.2035850674092

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3-phenoxyphenyl)methyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate

> <ALOGPS_LOGP>
6.42

> <JCHEM_LOGP>
5.571767122333333

> <ALOGPS_LOGS>
-5.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.69143746770052

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
103.83829999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenothrin

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1026

> <NAME>
Phenothrin

> <CAS>
26002-80-2

> <SYNONYMS>
(+)-Cis-fenothrin; (+/-)-phenoxybenzyl-cis,trans-chrysanthemate; (-)-Trans-phenothrin; 2,2-Dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid (3-phenoxyphenyl)methyl ester; 3-Phenoxybenzyl (+-)-cis-trans-chrysanthemate; 3-Phenoxybenzyl (1RS)-cis,trans-chrysanthemate; 3-Phenoxybenzyl chrysanthemate; 3-Phenoxybenzyl D-Z/E chrysanthemate; Anchimanaito 20S; Anvil; Caswell No. 652B; D-phenothrin; D-phenthrin (trans); Delta-(cis-trans)-phenothrin; Fenothrin; Forte; Multicide 2154; Multicide Concentrate F-2271; phenothrin, (1R-cis)-isomer; phenothrin, (1R-trans)-isomer; phenothrin, (1S-cis)-isomer; phenothrin, (1S-trans)-isomer; Phenothrin, (cis-(+-))-isomer; Phenothrin, (trans-(+-))-isomer; Phenothrine; Phenoxybenzyl (1R)-cis/trans chrysanthemate; Phenoxybenzyl chrysanthemate; Phenoxybenzyl-d-z/e-chrysanthemate; Phenoxythrin; Phonothrin; Pibutin; S 2539 (pesticide); Sumithrin; Sumitrin; Wellcide

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

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