Synonyms
UNII P01OUT964K
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 QMVPMAAFGQKVCJ-SNVBAGLBSA-N
Smiles C[C@@H](CCO)CCC=C(C)C
InChI
InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3/t10-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H20O
Molecular Weight 156.27
AlogP 3.05
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 20.23
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 11.0
Assay Description Organism Bioactivity Reference
Insecticidal activity against adult Liposcelis bostrychophila (booklice) assessed as repellent activity at 1.6 nL/cm2 after 4 hr Liposcelis bostrychophila 32.0 %
Insecticidal activity against adult Liposcelis bostrychophila (booklice) assessed as repellent activity at 3.2 nL/cm2 after 4 hr Liposcelis bostrychophila 44.0 %
Insecticidal activity against adult Liposcelis bostrychophila (booklice) assessed as repellent activity at 6.4 nL/cm2 after 4 hr Liposcelis bostrychophila 64.0 %
Insecticidal activity against adult Liposcelis bostrychophila (booklice) assessed as repellent activity at 13 nL/cm2 after 4 hr Liposcelis bostrychophila 76.0 %
Insecticidal activity against adult Liposcelis bostrychophila (booklice) assessed as repellent activity at 26 nL/cm2 after 4 hr Liposcelis bostrychophila 82.0 %
Insecticidal activity against adult Liposcelis bostrychophila (booklice) assessed as repellent activity at 1.6 nL/cm2 after 2 hr Liposcelis bostrychophila 28.0 %
Insecticidal activity against adult Liposcelis bostrychophila (booklice) assessed as repellent activity at 3.2 nL/cm2 after 2 hr Liposcelis bostrychophila 52.0 %
Insecticidal activity against adult Liposcelis bostrychophila (booklice) assessed as repellent activity at 6.4 nL/cm2 after 2 hr Liposcelis bostrychophila 66.0 %
Insecticidal activity against adult Liposcelis bostrychophila (booklice) assessed as repellent activity at 13 nL/cm2 after 2 hr Liposcelis bostrychophila 66.0 %
Insecticidal activity against adult Liposcelis bostrychophila (booklice) assessed as repellent activity at 26 nL/cm2 after 2 hr Liposcelis bostrychophila 96.0 %
Insecticidal activity against adult Tribolium castaneum (red flour beetle) assessed as repellent activity at 0.0016 nL/cm2 after 4 hr Tribolium castaneum 36.0 %
Insecticidal activity against adult Tribolium castaneum (red flour beetle) assessed as repellent activity at 0.016 nL/cm2 after 4 hr Tribolium castaneum 48.0 %
Insecticidal activity against adult Tribolium castaneum (red flour beetle) assessed as repellent activity at 0.16 nL/cm2 after 4 hr Tribolium castaneum 66.0 %
Insecticidal activity against adult Tribolium castaneum (red flour beetle) assessed as repellent activity at 1.6 nL/cm2 after 4 hr Tribolium castaneum 75.0 %
Insecticidal activity against adult Tribolium castaneum (red flour beetle) assessed as repellent activity at 16 nL/cm2 after 4 hr Tribolium castaneum 96.0 %
Insecticidal activity against adult Tribolium castaneum (red flour beetle) assessed as repellent activity at 0.016 nL/cm2 after 2 hr Tribolium castaneum 44.0 %
Insecticidal activity against adult Tribolium castaneum (red flour beetle) assessed as repellent activity at 0.0016 nL/cm2 after 2 hr Tribolium castaneum 40.0 %
Insecticidal activity against adult Tribolium castaneum (red flour beetle) assessed as repellent activity at 0.16 nL/cm2 after 2 hr Tribolium castaneum 64.0 %
Insecticidal activity against adult Tribolium castaneum (red flour beetle) assessed as repellent activity at 1.6 nL/cm2 after 2 hr Tribolium castaneum 82.5 %
Insecticidal activity against adult Tribolium castaneum (red flour beetle) assessed as repellent activity at 16 nL/cm2 after 2 hr Tribolium castaneum 88.0 %

Cross References

Resources Reference
ChEMBL CHEMBL1907993
FDA SRS P01OUT964K
PubChem 101977
SureChEMBL SCHEMBL21321
ZINC ZINC01531601