UNII 84HW7D0V04
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 ZISJNXNHJRQYJO-CMDGGOBGSA-N
Smiles CC(C)c1c(O)cc(\C=C\c2ccccc2)cc1O
InChI
InChI=1S/C17H18O2/c1-12(2)17-15(18)10-14(11-16(17)19)9-8-13-6-4-3-5-7-13/h3-12,18-19H,1-2H3/b9-8+

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H18O2
Molecular Weight 254.32
AlogP 4.53
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 40.46
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 19.0
Assay Description Organism Bioactivity Reference
Nematicidal activity against adult Caenorhabditis elegans after 24 hr Caenorhabditis elegans 50.0 ug.mL-1
Nematicidal activity against J4 juvenile of Caenorhabditis elegans after 24 hr Caenorhabditis elegans 50.0 ug.mL-1

Cross References

Resources Reference
ChEMBL CHEMBL259571
FDA SRS 84HW7D0V04
PubChem 6439522
SureChEMBL SCHEMBL918343