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 LHXDLQBQYFFVNW-OMNKOJBGSA-N
Smiles C[C@@]12CCC(C1)C(C)(C)C2=O
InChI
InChI=1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3/t7?,10-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H16O
Molecular Weight 152.23
AlogP 2.5
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 0.0
Polar Surface Area 17.07
Molecular species None
Aromatic Rings 0.0
Heavy Atoms 11.0
Assay Description Organism Bioactivity Reference
Ratio of benzyl benzoate LD50 to compound LD50 for 7 to 10 day-old Dermatophagoides pteronyssinus adult after 24 hr by microscopy Dermatophagoides pteronyssinus 1.4
Ratio of benzyl benzoate LD50 to compound LD50 for 7 to 10 day-old Dermatophagoides farinae adult after 24 hr by microscopy Dermatophagoides farinae 2.1
Acaricidal activity against 7 to 10 day-old Dermatophagoides pteronyssinus adult after 24 hr by microscopy Dermatophagoides pteronyssinus 48.7 mg/m2
Acaricidal activity against 7 to 10 day-old Dermatophagoides farinae adult after 24 hr by microscopy Dermatophagoides farinae 41.8 mg/m2

Cross References

Resources Reference
ChEMBL CHEMBL2269327
PubChem 2794921
SureChEMBL SCHEMBL7997210