3-EXO-T-BUTYLACETOXY-1,8-CINEOLE

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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 SZFYRKRGIYVSEE-BFQNTYOBSA-N
Smiles CC(C)(C)CC(=O)O[C@H]1C[C@@]2(C)CC[C@H]1C(C)(C)O2
InChI
InChI=1S/C16H28O3/c1-14(2,3)10-13(17)18-12-9-16(6)8-7-11(12)15(4,5)19-16/h11-12H,7-10H2,1-6H3/t11-,12+,16-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H28O3
Molecular Weight 268.39
AlogP 2.75
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 4.0
Polar Surface Area 35.53
Molecular species None
Aromatic Rings 0.0
Heavy Atoms 19.0
Assay Description Organism Bioactivity Reference
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 0.3
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 0.6
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 0.3
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 1.1
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 0.7
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 0.5
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 97.8 %
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 44.8 %
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 64.9 %
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 31.4 %
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 90.9 %
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 72.5 %
Pre-emergence herbicidal activity against Raphanus sativus var.Long scarlet (radish) seeds assessed as shoot growth inhibition at 25 degC after 72 hr by laboratory-based agar medium bioassay Raphanus sativus None
Pre-emergence herbicidal activity against Raphanus sativus var.Long scarlet (radish) seeds assessed as root growth inhibition at 25 degC after 72 hr by laboratory-based agar medium bioassay Raphanus sativus None
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 0.001 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 0.1 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 None
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 None

Cross References

Resources Reference
ChEMBL CHEMBL2229598
PubChem 76333236
CONTENTS