HEXANOATE

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Synonyms
Molecule Category Free-form
UNII 1F8SN134MX
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 FUZZWVXGSFPDMH-UHFFFAOYSA-N
Smiles CCCCCC(=O)O
InChI
InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H12O2
Molecular Weight 116.16
AlogP 1.83
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 37.29
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 8.0
Assay Description Organism Bioactivity Reference
Nematicidal activity against second-stage juvenile of Meloidogyne incognita (root-knot nematode) assessed as mortality at 25 degC at 2000 umol/L after 24 hr Rvb = 1.47 to 2.51%) Meloidogyne incognita 4.44 %
Nematicidal activity against second-stage juvenile of Meloidogyne incognita (root-knot nematode) assessed as mortality at 25 degC at 2000 umol/L after 12 hr (Rvb = 1.79 to 3.30%) Meloidogyne incognita 2.02 %
Nematicidal activity against second-stage juvenile of Meloidogyne incognita (root-knot nematode) assessed as mortality at 25 degC at 1000 umol/L after 24 hr Rvb = 1.47 to 2.51%) Meloidogyne incognita 2.29 %
Nematicidal activity against second-stage juvenile of Meloidogyne incognita (root-knot nematode) assessed as mortality at 25 degC at 1000 umol/L after 12 hr (Rvb = 1.79 to 3.30%) Meloidogyne incognita 1.09 %
Nematicidal activity against second-stage juvenile of Meloidogyne incognita (root-knot nematode) assessed as mortality at 25 degC at 100 umol/L after 24 hr (Rvb = 1.47 to 2.51%) Meloidogyne incognita 1.5 %
Nematicidal activity against second-stage juvenile of Meloidogyne incognita (root-knot nematode) assessed as mortality at 25 degC at 100 umol/L after 12 hr (Rvb = 1.79 to 3.30%) Meloidogyne incognita 0.39 %
Nematicidal activity against Meloidogyne incognita (root-knot nematode) assessed as cumulative percentage of egg hatching at 25 degC at 2000 umol/L on day 21 (SDW control = 44.87 +/- 3.93%) Meloidogyne incognita 19.67 %
Nematicidal activity against Meloidogyne incognita (root-knot nematode) assessed as cumulative percentage of egg hatching at 25 degC at 1000 umol/L on day 21 (SDW control = 44.87 +/- 3.93%) Meloidogyne incognita 21.2 %
Nematicidal activity against Meloidogyne incognita (root-knot nematode) assessed as cumulative percentage of egg hatching at 25 degC at 100 umol/L on day 21 (SDW control = 44.87 +/- 3.93%) Meloidogyne incognita 15.97 %
Nematicidal activity against Meloidogyne incognita (root-knot nematode) assessed as cumulative percentage of egg hatching at 25 degC at 2000 umol/L on day 14 (SDW control = 35.77 +/- 4.48%) Meloidogyne incognita 14.4 %
Nematicidal activity against Meloidogyne incognita (root-knot nematode) assessed as cumulative percentage of egg hatching at 25 degC at 1000 umol/L on day 14 (SDW control = 35.77 +/- 4.48%) Meloidogyne incognita 16.67 %
Nematicidal activity against Meloidogyne incognita (root-knot nematode) assessed as cumulative percentage of egg hatching at 25 degC at 100 umol/L on day 14 (SDW control = 35.77 +/- 4.48%) Meloidogyne incognita 9.57 %
Nematicidal activity against Meloidogyne incognita (root-knot nematode) assessed as cumulative percentage of egg hatching at 25 degC at 2000 umol/L on day 7 (SDW control = 12.63 +/- 3.84%) Meloidogyne incognita 6.4 %
Nematicidal activity against Meloidogyne incognita (root-knot nematode) assessed as cumulative percentage of egg hatching at 25 degC at 1000 umol/L on day 7 (SDW control = 12.63 +/- 3.84%) Meloidogyne incognita 7.67 %
Nematicidal activity against Meloidogyne incognita (root-knot nematode) assessed as cumulative percentage of egg hatching at 25 degC at 100 umol/L on day 7 (SDW control = 12.63 +/- 3.84%) Meloidogyne incognita 2.97 %
Nematicidal activity against Meloidogyne incognita (root-knot nematode) assessed as cumulative percentage of egg hatching at 25 degC at 2000 umol/L on day 3 (SDW control = 0.57 +/- 0.37%) Meloidogyne incognita 0.8 %
Nematicidal activity against Meloidogyne incognita (root-knot nematode) assessed as cumulative percentage of egg hatching at 25 degC at 1000 umol/L on day 3 (SDW control = 0.57 +/- 0.37%) Meloidogyne incognita 2.77 %
Nematicidal activity against Meloidogyne incognita (root-knot nematode) root-knot nematodes assessed as cumulative percentage of egg hatching at 25 degC at 100 umol/L on day 3 (SDW control = 0.57 +/- 0.37%) Meloidogyne incognita 0.87 %
Nematotoxic activity against freshly hatched Meloidogyne incognita J2 (root-knot nematode) isolated from tomato roots assessed as induction of nematode paralysis measured 24 hr after immersion in compound test solutions Meloidogyne incognita 41.1 ug.mL-1
Nematotoxic activity against Meloidogyne incognita (root-knot nematode) Meloidogyne incognita 38.3 ug.mL-1
Pre-emergence herbicidal activity against Lolium rigidum seeds assessed as seed germination at 0.1 mol/l at 25 degC after 72 hr by laboratory-based agar medium bioassay relative to 1,8-Cineole Lolium rigidum None
Pre-emergence herbicidal activity against Lolium rigidum seeds assessed as shoot length at 0.1 mol/l at 25 degC after 72 hr by laboratory-based agar medium bioassay relative to 1,8-Cineole Lolium rigidum None
Pre-emergence herbicidal activity against Lolium rigidum seeds assessed as root length at 0.1 mol/l at 25 degC after 72 hr by laboratory-based agar medium bioassay relative to 1,8-Cineole Lolium rigidum None
Pre-emergence herbicidal activity against Raphanus sativus var.Long scarlet (radish) seeds assessed as seed germination at 0.1 mol/l at 25 degC after 72 hr by laboratory-based agar medium bioassay relative to 1,8-Cineole Raphanus sativus None
Pre-emergence herbicidal activity against Raphanus sativus var.Long scarlet (radish) seeds assessed as shoot length at 0.1 mol/l at 25 degC after 72 hr by laboratory-based agar medium bioassay relative to 1,8-Cineole Raphanus sativus None
Pre-emergence herbicidal activity against Raphanus sativus var.Long scarlet (radish) seeds assessed as root length at 0.1 mol/l at 25 degC after 72 hr by laboratory-based agar medium bioassay relative to 1,8-Cineole Raphanus sativus None
Pre-emergence herbicidal activity against Lolium rigidum seeds assessed as seed germination at 0.1 mol/l at 25 degC after 72 hr by laboratory-based agar medium bioassay relative to control Lolium rigidum 0.0 %
Pre-emergence herbicidal activity against Lolium rigidum seeds assessed as shoot length at 0.1 mol/l at 25 degC after 72 hr by laboratory-based agar medium bioassay relative to control Lolium rigidum 0.0 %
Pre-emergence herbicidal activity against Lolium rigidum seeds assessed as root length at 0.1 mol/l at 25 degC after 72 hr by laboratory-based agar medium bioassay relative to control Lolium rigidum 0.0 %
Pre-emergence herbicidal activity against Raphanus sativus var.Long scarlet (radish) seeds assessed as seed germination at 0.1 mol/l at 25 degC after 72 hr by laboratory-based agar medium bioassay relative to control Raphanus sativus 0.0 %
Pre-emergence herbicidal activity against Raphanus sativus var.Long scarlet (radish) seeds assessed as shoot length at 0.1 mol/l at 25 degC after 72 hr by laboratory-based agar medium bioassay relative to control Raphanus sativus 0.0 %
Pre-emergence herbicidal activity against Raphanus sativus var.Long scarlet (radish) seeds assessed as root length at 0.1 mol/l at 25 degC after 72 hr by laboratory-based agar medium bioassay relative to control Raphanus sativus 0.0 %
Pre-emergence herbicidal activity against Lolium rigidum seeds assessed as concentration required to suppress shoot growth at 25 degC after 72 hr by laboratory-based agar medium bioassay Lolium rigidum 0.0001 mol/L
Pre-emergence herbicidal activity against Lolium rigidum seeds assessed as concentration required to suppress seed germination at 25 degC after 72 hr by laboratory-based agar medium bioassay Lolium rigidum 0.01 mol/L
Pre-emergence herbicidal activity against Lolium rigidum seeds assessed as concentration required to suppress root growth at 25 degC after 72 hr by laboratory-based agar medium bioassay Lolium rigidum 0.0001 mol/L
Pre-emergence herbicidal activity against Raphanus sativus var.Long scarlet (radish) seeds assessed as concentration required to suppress seed germination at 25 degC after 72 hr by laboratory-based agar medium bioassay Raphanus sativus 0.1 mol/L
Pre-emergence herbicidal activity against Raphanus sativus var.Long scarlet (radish) seeds assessed as concentration required to suppress shoot growth at 25 degC after 72 hr by laboratory-based agar medium bioassay Raphanus sativus 0.1 mol/L
Pre-emergence herbicidal activity against Raphanus sativus var.Long scarlet (radish) seeds assessed as concentration required to suppress root growth at 25 degC after 72 hr by laboratory-based agar medium bioassay Raphanus sativus 0.001 mol/L
Nematicidal activity against Meloidogyne incognita J2 (root-knot nematode) assessed as paralysis measured after 1 day at 28 degC Meloidogyne incognita 41.1 ug.mL-1
Nematicidal activity against Meloidogyne incognita J2 (root-knot nematode) assessed as paralysis measured after 1 hr at 28 degC Meloidogyne incognita 88.7 ug.mL-1
Nematicidal activity against Bursaphelenchus xylophilus at 0.5 mg/ml measured after 48 hr under microscope Bursaphelenchus xylophilus 31.3 %
Antifungal activity against Zygosaccharomyces bailii assessed as growth inhibition measured after 48 hr by macrodilution assay Zygosaccharomyces bailii 3200.0 ug.mL-1 Antifungal activity against Zygosaccharomyces bailii assessed as growth inhibition measured after 48 hr by macrodilution assay Zygosaccharomyces bailii 800.0 ug ml-1

Cross References

Resources Reference
ChEMBL CHEMBL14184
FDA SRS 1F8SN134MX
PDB 6NA
PubChem 8892
SureChEMBL SCHEMBL3867
CONTENTS