RAC-ETHYL 4-(2-BENZYLHEXYLOXY)BENZOATE

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Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key MOWUBBASQFHKFV-UHFFFAOYSA-N
Smiles CCCCC(COc1ccc(cc1)C(=O)OCC)Cc2ccccc2
InChI
InChI=1S/C22H28O3/c1-3-5-9-19(16-18-10-7-6-8-11-18)17-25-21-14-12-20(13-15-21)22(23)24-4-2/h6-8,10-15,19H,3-5,9,16-17H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H28O3
Molecular Weight 340.46
AlogP 6.07
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 11.0
Polar Surface Area 35.53
Molecular species None
Aromatic Rings 2.0
Heavy Atoms 25.0
Assay Description Organism Bioactivity Reference
Antijuvenile hormone activity in third-instar larvae of Bombyx mori assessed as induction of precocious metamorphosis at 40 ug/larvae topically applied to the dorsal abdomen Bombyx mori 12.0 %
Antijuvenile hormone activity in third-instar larvae of Bombyx mori assessed as induction of precocious metamorphosis at 10 ug/larvae topically applied to the dorsal abdomen Bombyx mori 34.0 %
Antijuvenile hormone activity in third-instar larvae of Bombyx mori assessed as induction of precocious metamorphosis at 1 ug/larvae topically applied to the dorsal abdomen Bombyx mori 90.0 %
Anti-juvenile hormone activity in Bombyx mori Shunrei x Shougetsu 24 hr old fifth-instar larvae assessed as time required for onset of cocoon spinning starting from ecdysis day at 1 ug/1 ul applied topically (Rvb = 8 +/- 1.2 days) Bombyx mori 10.1 day
Anti-juvenile hormone activity in Bombyx mori Shunrei x Shougetsu first 48 hr old newly molted third-instar larvae assessed as precocious metamorphosis at 200 ppm mixed with artificial diet untreated control Bombyx mori 5.0 %
Anti-juvenile hormone activity in Bombyx mori Shunrei x Shougetsu first 48 hr old newly molted third-instar larvae assessed as precocious metamorphosis at 50 ppm mixed with artificial diet untreated control Bombyx mori 58.0 %
Anti-juvenile hormone activity in Bombyx mori Shunrei x Shougetsu 24 hr old third-instar larvae exposed to compound through topical application to dorsal abdomen assessed as precocious metamorphosis at 0.1 ug/larva in presence of 20 ppm 20-hydroxyecdysone applied through diet for first 48 hr to 24 hr old newly molted fourth-instar larvae relative to untreated control Bombyx mori 100.0 %
Anti-juvenile hormone activity in Bombyx mori Shunrei x Shougetsu 24 hr old third-instar larvae exposed to compound through topical application to dorsal abdomen assessed as precocious metamorphosis at 0.1 ug/larva in presence of 20 ppm 20-hydroxyecdysone applied through diet for first 48 hr to 24 hr old third-instar larvae relative to untreated control Bombyx mori 95.0 %
Anti-juvenile hormone activity in Bombyx mori Shunrei x Shougetsu 24 hr old third-instar larvae exposed to compound through topical application to dorsal abdomen assessed as precocious metamorphosis at 0.1 ug/larva in presence of 10 ug/larva methoprene applied to 24 hr old newly molted fourth-instar larvae relative to untreated control Bombyx mori 0.0 %
Anti-juvenile hormone activity in Bombyx mori Shunrei x Shougetsu 24 hr old third-instar larvae exposed to compound through topical application to dorsal abdomen assessed as precocious metamorphosis at 0.1 ug/larva in presence of 10 ug/larva methoprene applied to 24 hr old third-instar larvae relative to untreated control Bombyx mori 0.0 %
Anti-juvenile hormone activity in Bombyx mori Shunrei x Shougetsu newly molted fourth-instar larvae assessed as precocious metamorphosis at 10 ug/larva relative to untreated control Bombyx mori 10.0 %
Anti-juvenile hormone activity in Bombyx mori Shunrei x Shougetsu newly molted fourth-instar larvae assessed as precocious metamorphosis at 1 ug/larva relative to untreated control Bombyx mori 5.0 %
Anti-juvenile hormone activity in Bombyx mori Shunrei x Shougetsu newly molted fourth-instar larvae assessed as precocious metamorphosis at 0.1 ug/larva relative to untreated control Bombyx mori None
Anti-juvenile hormone activity in Bombyx mori Shunrei x Shougetsu 72 hr old second-instar larvae assessed as precocious metamorphosis at 10 ug/larva relative to untreated control Bombyx mori 85.0 %
Anti-juvenile hormone activity in Bombyx mori Shunrei x Shougetsu 72 hr old second-instar larvae assessed as precocious metamorphosis at 1 ug/larva relative to untreated control Bombyx mori 45.0 %
Anti-juvenile hormone activity in Bombyx mori Shunrei x Shougetsu 72 hr old second-instar larvae assessed as precocious metamorphosis at 0.1 ug/larva relative to untreated control Bombyx mori 0.0 %
Anti-juvenile hormone activity in Bombyx mori Shunrei x Shougetsu 24 hr old third-instar larvae exposed to compound through topical application to dorsal abdomen assessed as precocious metamorphosis at 40 ug/larva relative to untreated control Bombyx mori 12.0 %
Anti-juvenile hormone activity in Bombyx mori Shunrei x Shougetsu 24 hr old third-instar larvae exposed to compound through topical application to dorsal abdomen assessed as precocious metamorphosis at 10 ug/larva relative to untreated control Bombyx mori 34.0 %
Anti-juvenile hormone activity in Bombyx mori Shunrei x Shougetsu 24 hr old third-instar larvae exposed to compound through topical application to dorsal abdomen assessed as precocious metamorphosis at 1 ug/larva relative to untreated control Bombyx mori 90.0 %
Anti-juvenile hormone activity in Bombyx mori Shunrei x Shougetsu 24 hr old third-instar larvae exposed to compound through topical application to dorsal abdomen assessed as precocious metamorphosis at 0.1 ug/larva relative to untreated control Bombyx mori 21.0 %
Induction of precocious metamorphosis in fourth-instar larvae of Bombyx mori in presence of 20-hydroxyecdysone Bombyx mori None
Induction of precocious metamorphosis in fourth-instar larvae of Bombyx mori in presence of JH agonist methoprene Bombyx mori None
Induction of precocious metamorphosis in newly-molted fourth-instar larvae of Bombyx mori at 1 ug Bombyx mori None
Induction of precocious metamorphosis in newly-molted fourth-instar larvae of Bombyx mori Bombyx mori None
Induction of precocious metamorphosis in fourth-instar larvae of Bombyx mori Bombyx mori None
Induction of precocious metamorphosis in 24-hr old 3rd-instar larvae of Bombyx mori Bombyx mori None
Induction of precocious metamorphosis in Bombyx mori Bombyx mori None

Cross References

Resources Reference
ChEMBL CHEMBL2271352
PubChem 76323351
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