HEPTANOATE

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Synonyms
UNII THE3YNP39D
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 MNWFXJYAOYHMED-UHFFFAOYSA-N
Smiles CCCCCCC(=O)O
InChI
InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H14O2
Molecular Weight 130.18
AlogP 2.29
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 37.29
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 9.0
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 None
Nematicidal activity against Bursaphelenchus xylophilus assessed as mortality at 0.25 mg/ml measured after 48 hr under microscope Bursaphelenchus xylophilus 53.7 %
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 CHEMBL320358
FDA SRS THE3YNP39D
PDB SHV
PubChem 8094
SureChEMBL SCHEMBL3564
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