Synonyms
UNII 9NIW07V3ET
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 ZFMSMUAANRJZFM-UHFFFAOYSA-N
Smiles COc1ccc(CC=C)cc1
InChI
InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3,5-8H,1,4H2,2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H12O
Molecular Weight 148.2
AlogP 2.82
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 3.0
Polar Surface Area 9.23
Molecular species None
Aromatic Rings 1.0
Heavy Atoms 11.0
Assay Description Organism Bioactivity Reference
Mixed type inhibition of Electrophorus electricus (electric eel) acetylcholinesteraseAChE using acetylthiocholine iodide substrate by Ellman method based colorimetry Electrophorus electricus None
Reversible inhibition of Electrophorus electricus (electric eel)acetylcholinesterase (AChE) using acetylthiocholine iodide substrate by Ellman method based colorimetry Electrophorus electricus None
Inhibition of Electrophorus electricus (electric eel) acetylcholinesterase (AChE) using acetylthiocholine iodide substrate by Ellman method based colorimetry Electrophorus electricus 150000.0 nM
Ratio of benzyl benzoate LD50 to compound LD50 for 7 to 10 day-old Dermatophagoides pteronyssinus adult after 24 hr by microscopy Dermatophagoides pteronyssinus 0.2
Ratio of benzyl benzoate LD50 to compound LD50 for 7 to 10 day-old Dermatophagoides farinae adult after 24 hr by microscopy Dermatophagoides farinae 0.2
Acaricidal activity against 7 to 10 day-old Dermatophagoides pteronyssinus adult after 24 hr by microscopy Dermatophagoides pteronyssinus 389.9 mg/m2
Acaricidal activity against 7 to 10 day-old Dermatophagoides farinae adult after 24 hr by microscopy Dermatophagoides farinae 413.3 mg/m2

Cross References

Resources Reference
ChEMBL CHEMBL470671
FDA SRS 9NIW07V3ET
SureChEMBL SCHEMBL57204
ZINC ZINC00967635