Synonyms
UNII 55N91D7775
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 LVBXEMGDVWVTGY-VOTSOKGWSA-N
Smiles CCCCC\C=C\C=O
InChI
InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h6-8H,2-5H2,1H3/b7-6+

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H14O
Molecular Weight 126.2
AlogP 2.74
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 5.0
Polar Surface Area 17.07
Molecular species None
Aromatic Rings 0.0
Heavy Atoms 9.0
Assay Description Organism Bioactivity Reference
Nematicidal Activity against Meloidogyne javanica (root-knot nematode) assessed as death/paralysis of nematodes at 1 day after immersion in test solution Meloidogyne javanica 25.0 ug.mL-1
Nematicidal Activity against Meloidogyne javanica (root-knot nematode) assessed as death/paralysis of nematodes at 25 to 1000 mg/l at 1 hr after immersion in test solution Meloidogyne javanica None
Nematicidal activity against Bursaphelenchus xylophilus assessed as mortality at 0.0625 mg/ml measured after 48 hr under microscope Bursaphelenchus xylophilus 22.6 %
Nematicidal activity against Bursaphelenchus xylophilus assessed as mortality at 0.125 mg/ml measured after 48 hr under microscope Bursaphelenchus xylophilus 90.6 %
Nematicidal activity against Bursaphelenchus xylophilus assessed as mortality at 0.25 mg/ml measured after 48 hr under microscope Bursaphelenchus xylophilus 99.0 %
Nematicidal activity against Bursaphelenchus xylophilus at 0.5 mg/ml measured after 48 hr under microscope Bursaphelenchus xylophilus 100.0 %

Cross References

Resources Reference
ChEMBL CHEMBL448058
FDA SRS 55N91D7775
PubChem 5283324
SureChEMBL SCHEMBL159708
ZINC ZINC02013450