NONANOATE

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Synonyms
UNII 97SEH7577T
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 FBUKVWPVBMHYJY-UHFFFAOYSA-N
Smiles CCCCCCCCC(=O)O
InChI
InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H18O2
Molecular Weight 158.24
AlogP 3.2
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 37.29
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 11.0
Assay Description Organism Bioactivity Reference
Nematicidal activity against Bursaphelenchus xylophilus assessed as mortality at 0.0625 mg/ml measured after 48 hr under microscope Bursaphelenchus xylophilus 40.1 %
Nematicidal activity against Bursaphelenchus xylophilus assessed as mortality at 0.125 mg/ml measured after 48 hr under microscope Bursaphelenchus xylophilus 100.0 %
Nematicidal activity against Bursaphelenchus xylophilus assessed as mortality at 0.25 mg/ml measured after 48 hr under microscope Bursaphelenchus xylophilus 100.0 %
Nematicidal activity against Bursaphelenchus xylophilus at 0.5 mg/ml measured after 48 hr under microscope Bursaphelenchus xylophilus 100.0 %
Herbivore repellent activity against adult Arvicola amphibius assessed as duration of stay within test box with apple pieces by T-maze test (Rvb = 56.72 +/-13.89%) Arvicola amphibius 43.28 %
Herbivore repellent activity against adult Arvicola amphibius assessed as time required to enter the test box with apple pieces for first time by T-maze test (Rvb = 380.25 +/-321.70 secs) Arvicola amphibius 507.75 s

Cross References

Resources Reference
ChEMBL CHEMBL108436
FDA SRS 97SEH7577T
PDB KNA
PubChem 8158
SureChEMBL SCHEMBL21966
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