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 BJIOGJUNALELMI-UHFFFAOYSA-N
Smiles COc1cc(C=CC)ccc1O
InChI
InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H12O2
Molecular Weight 164.2
AlogP 2.53
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 29.46
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 12.0
Assay Description Organism Bioactivity Reference
Acaricidal activity against Dermatophagoides pteronyssinus assessed as mortality at 6.4 to 8 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 6.4 ug/cm2 after 72 hr by fabric disk assay relative to untreated control Dermatophagoides farinae 66.0 %
Acaricidal activity against Dermatophagoides farinae assessed as mortality at 6.4 ug/cm2 after 48 hr by fabric disk assay relative to untreated control Dermatophagoides farinae 66.0 %
Acaricidal activity against Dermatophagoides farinae assessed as mortality at 8 ug/cm2 after 48 hr by fabric disk assay relative to untreated control Dermatophagoides farinae 92.0 %
Acaricidal activity against Dermatophagoides farinae assessed as mortality at 6.4 ug/cm2 after 24 hr by fabric disk assay relative to untreated control Dermatophagoides farinae 66.0 %
Acaricidal activity against Dermatophagoides farinae assessed as mortality at 8 ug/cm2 after 24 hr by fabric disk assay relative to untreated control Dermatophagoides farinae 92.0 %
Ratio of benzyl benzoate LD50 to compound LD50 for Dermatophagoides pteronyssinus Dermatophagoides pteronyssinus 4.3
Acaricidal activity against Dermatophagoides pteronyssinus after 24 hr by fabric disk assay Dermatophagoides pteronyssinus 1.55 microg/cm2
Ratio of benzyl benzoate LD50 to compound LD50 for Dermatophagoides farinae Dermatophagoides farinae 1.8
Acaricidal activity against Dermatophagoides farinae after 24 hr by fabric disk assay Dermatophagoides farinae 5.17 microg/cm2
Acaricidal activity against Dermatophagoides farinae assessed as mortality at 8 ug/cm2 after 72 hr by fabric disk assay relative to untreated control Dermatophagoides farinae 92.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2135887
PubChem 7338