BENZYL SALICYLATE

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Synonyms
UNII WAO5MNK9TU
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 ZCTQGTTXIYCGGC-UHFFFAOYSA-N
Smiles Oc1ccccc1C(=O)OCc2ccccc2
InChI
InChI=1S/C14H12O3/c15-13-9-5-4-8-12(13)14(16)17-10-11-6-2-1-3-7-11/h1-9,15H,10H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H12O3
Molecular Weight 228.24
AlogP 3.03
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 46.53
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 17.0
Assay Description Organism Bioactivity Reference
Lipophilicity, logP of the compound None 4.31
Repellent activity against Tribolium castaneum (red flour beetle) assessed as induction of repellency measured 4 hr post compound exposure at 0.2 uL/cm2 using 15% compound formulation Tribolium castaneum 99.0 %
Repellent activity against Tribolium castaneum (red flour beetle) assessed as induction of repellency measured 4 hr post compound exposure at 0.02 uL/cm2 using 15% compound formulation Tribolium castaneum 78.0 %
Repellent activity against Tribolium castaneum (red flour beetle) assessed as induction of repellency measured 4 hr post compound exposure at 0.002 uL/cm2 using 15% compound formulation Tribolium castaneum 46.0 %
Repellent activity against Tribolium castaneum (red flour beetle) assessed as induction of repellency measured 4 hr post compound exposure at 0.0002 uL/cm2 using 15% compound formulation Tribolium castaneum 25.0 %
Repellent activity against Tribolium castaneum (red flour beetle) assessed as induction of repellency measured 4 hr post compound exposure at 0.00002 uL/cm2 using 15% compound formulation Tribolium castaneum -34.0 %
Repellent activity against Tribolium castaneum (red flour beetle) assessed as induction of repellency measured 2 hr post compound exposure at 0.2 uL/cm2 using 15% compound formulation Tribolium castaneum 94.0 %
Repellent activity against Tribolium castaneum (red flour beetle) assessed as induction of repellency measured 2 hr post compound exposure at 0.02 uL/cm2 using 15% compound formulation Tribolium castaneum 74.0 %
Repellent activity against Tribolium castaneum (red flour beetle) assessed as induction of repellency measured 2 hr post compound exposure at 0.002 uL/cm2 using 15% compound formulation Tribolium castaneum 65.0 %
Repellent activity against Tribolium castaneum (red flour beetle) assessed as induction of repellency measured 2 hr post compound exposure at 0.0002 uL/cm2 using 15% compound formulation Tribolium castaneum 29.0 %
Repellent activity against Tribolium castaneum (red flour beetle) assessed as induction of repellency measured 2 hr post compound exposure at 0.00002 uL/cm2 using 15% compound formulation Tribolium castaneum -29.0 %
Toxicity in po dosed Rattus norvegicus (rat) Rattus norvegicus 7.71

Cross References

Resources Reference
ChEMBL CHEMBL460124
FDA SRS WAO5MNK9TU
PubChem 8363
SureChEMBL SCHEMBL15573
ZINC ZINC00388079
CONTENTS