UNDECANOATE

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Synonyms
UNII 138ON3IIQG
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 ZDPHROOEEOARMN-UHFFFAOYSA-N
Smiles CCCCCCCCCCC(=O)O
InChI
InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H22O2
Molecular Weight 186.29
AlogP 4.11
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 37.29
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 13.0
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 None
Nematicidal activity against Bursaphelenchus xylophilus assessed as mortality at 0.125 mg/ml measured after 48 hr under microscope Bursaphelenchus xylophilus 51.3 %
Nematicidal activity against Bursaphelenchus xylophilus assessed as mortality at 0.25 mg/ml measured after 48 hr under microscope Bursaphelenchus xylophilus 96.0 %
Nematicidal activity against Bursaphelenchus xylophilus at 0.5 mg/ml measured after 48 hr under microscope Bursaphelenchus xylophilus 98.5 %

Cross References

Resources Reference
ChEMBL CHEMBL108030
FDA SRS 138ON3IIQG
PDB 11A
PubChem 8180
SureChEMBL SCHEMBL9266
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