Synonyms
UNII 2A4KEV8DNH
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-ARJAWSKDSA-N
Smiles COc1cc(\C=C/C)ccc1O
InChI
InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3-

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 25.5 ug/cm2 applied as fumes in open container after 24 hr by fabric disk assay relative to untreated control Dermatophagoides pteronyssinus 32.0 %
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 21.0 %
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 %

Cross References

Resources Reference
ChEMBL CHEMBL445206
FDA SRS 2A4KEV8DNH
SureChEMBL SCHEMBL300766