Synonyms
UNII V9OSB376X8
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 SCCDQYPEOIRVGX-UHFFFAOYSA-N
Smiles COc1cc(CC=C)ccc1OC(=O)C
InChI
InChI=1S/C12H14O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h4,6-8H,1,5H2,2-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H14O3
Molecular Weight 206.24
AlogP 2.59
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 5.0
Polar Surface Area 35.53
Molecular species None
Aromatic Rings 1.0
Heavy Atoms 15.0
Assay Description Organism Bioactivity Reference
Acaricidal activity against Dermatophagoides pteronyssinus assessed as mortality at 25.5 ug/cm2 applied as fumes in open container after 24 hr by fabric disk assay relative to untreated control Dermatophagoides pteronyssinus 17.0 %
Acaricidal activity against Dermatophagoides pteronyssinus assessed as mortality at 25.5 ug/cm2 applied as fumes in closed container after 24 hr by fabric disk assay relative to untreated control Dermatophagoides pteronyssinus 100.0 %
Acaricidal activity against Dermatophagoides farinae assessed as mortality at 25.5 ug/cm2 applied as fumes in open container after 24 hr by fabric disk assay relative to untreated control Dermatophagoides farinae 12.0 %
Acaricidal activity against Dermatophagoides farinae assessed as mortality at 25.5 ug/cm2 applied as fumes in closed container after 24 hr by fabric disk assay relative to untreated control Dermatophagoides farinae 100.0 %
Acaricidal activity against Dermatophagoides pteronyssinus assessed as mortality at 15.9 to 19.1 ug/cm2 after 24 to 72 hr by fabric disk assay relative to untreated control Dermatophagoides pteronyssinus None
Acaricidal activity against Dermatophagoides farinae assessed as mortality at 15.9 ug/cm2 after 72 hr by fabric disk assay relative to untreated control Dermatophagoides farinae 65.0 %
Acaricidal activity against Dermatophagoides farinae assessed as mortality at 19.1 ug/cm2 after 72 hr by fabric disk assay relative to untreated control Dermatophagoides farinae 88.0 %
Acaricidal activity against Dermatophagoides farinae assessed as mortality at 15.9 ug/cm2 after 48 hr by fabric disk assay relative to untreated control Dermatophagoides farinae 65.0 %
Acaricidal activity against Dermatophagoides farinae assessed as mortality at 19.1 ug/cm2 after 48 hr by fabric disk assay relative to untreated control Dermatophagoides farinae 88.0 %
Acaricidal activity against Dermatophagoides farinae assessed as mortality at 15.9 ug/cm2 after 24 hr by fabric disk assay relative to untreated control Dermatophagoides farinae 65.0 %
Acaricidal activity against Dermatophagoides farinae assessed as mortality at 19.1 ug/cm2 after 24 hr by fabric disk assay relative to untreated control Dermatophagoides farinae 88.0 %
Ratio of benzyl benzoate LD50 to compound LD50 for Dermatophagoides pteronyssinus Dermatophagoides pteronyssinus 1.2
Acaricidal activity against Dermatophagoides pteronyssinus after 24 hr by fabric disk assay Dermatophagoides pteronyssinus 5.41 microg/cm2
Ratio of benzyl benzoate LD50 to compound LD50 for Dermatophagoides farinae Dermatophagoides farinae 0.7
Acaricidal activity against Dermatophagoides farinae after 24 hr by fabric disk assay Dermatophagoides farinae 14.16 microg/cm2

Cross References

Resources Reference
ChEMBL CHEMBL108299
FDA SRS V9OSB376X8
PubChem 7136
SureChEMBL SCHEMBL112232
ZINC ZINC00393900