Synonyms
UNII 40UIR9Q29H
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 FERIUCNNQQJTOY-UHFFFAOYSA-N
Smiles CCCC(=O)O
InChI
InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H8O2
Molecular Weight 88.11
AlogP 0.92
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 37.29
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 6.0
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 3.28 %
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 3.23 %
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 2.34 %
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 3.34 %
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 2.91 %
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 2.55 %
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 14.13 %
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 21.47 %
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 20.37 %
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 8.17 %
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 17.17 %
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 13.9 %
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 4.47 %
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 7.87 %
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 6.7 %
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 0.67 %
Nematicidal activity against Meloidogyne incognita (root-knot nematode) assessed as cumulative percentage of egg hatching at 25 degC at 1000 umol/L on day 3 (SDW control = 0.57 +/- 0.37%) Meloidogyne incognita 2.0 %
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 1.6 %
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 0.1 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 0.01 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 0.01 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 0.01 mol/L
Nematicidal activity against Meloidogyne incognita J2 (root-knot nematode) assessed as paralysis measured at 500 ug/mL by fumigant assay Meloidogyne incognita 30.0 ug ml-1

Cross References

Resources Reference
ChEMBL CHEMBL14227
FDA SRS 40UIR9Q29H
PDB BUA
PubChem 264
SureChEMBL SCHEMBL2503