CITRONELLOL

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Synonyms
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-UHFFFAOYSA-N
Smiles CC(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

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
Lipophilicity, logP of the compound None 3.91
Repellent activity against Tribolium castaneum (red flour beetle) assessed as induction of repellency measured 4 hr post compound exposure at 0.2 uL/cm2 using 15% compound formulation Tribolium castaneum 96.0 %
Repellent activity against Tribolium castaneum (red flour beetle) assessed as induction of repellency measured 4 hr post compound exposure at 0.02 uL/cm2 using 15% compound formulation Tribolium castaneum 85.0 %
Repellent activity against Tribolium castaneum (red flour beetle) assessed as induction of repellency measured 4 hr post compound exposure at 0.002 uL/cm2 using 15% compound formulation Tribolium castaneum 60.0 %
Repellent activity against Tribolium castaneum (red flour beetle) assessed as induction of repellency measured 4 hr post compound exposure at 0.0002 uL/cm2 using 15% compound formulation Tribolium castaneum 43.0 %
Repellent activity against Tribolium castaneum (red flour beetle) assessed as induction of repellency measured 4 hr post compound exposure at 0.00002 uL/cm2 using 15% compound formulation Tribolium castaneum 40.0 %
Repellent activity against Tribolium castaneum (red flour beetle) assessed as induction of repellency measured 2 hr post compound exposure at 0.2 uL/cm2 using 15% compound formulation Tribolium castaneum 96.0 %
Repellent activity against Tribolium castaneum (red flour beetle) assessed as induction of repellency measured 2 hr post compound exposure at 0.02 uL/cm2 using 15% compound formulation Tribolium castaneum 74.0 %
Repellent activity against Tribolium castaneum (red flour beetle) assessed as induction of repellency measured 2 hr post compound exposure at 0.002 uL/cm2 using 15% compound formulation Tribolium castaneum 59.0 %
Repellent activity against Tribolium castaneum (red flour beetle) assessed as induction of repellency measured 2 hr post compound exposure at 0.0002 uL/cm2 using 15% compound formulation Tribolium castaneum 45.0 %
Repellent activity against Tribolium castaneum (red flour beetle) assessed as induction of repellency measured 2 hr post compound exposure at 0.00002 uL/cm2 using 15% compound formulation Tribolium castaneum 30.0 %
Insecticidal activity against adult Leptinotarsa decemlineata infested potato leaves assessed as mortality at 20 ul after 96 hr relative to control Leptinotarsa decemlineata 0.0 %
Insecticidal activity against adult Leptinotarsa decemlineata infested potato leaves assessed as mortality at 20 ul after 48 hr relative to control Leptinotarsa decemlineata 0.0 %
Insecticidal activity against adult Leptinotarsa decemlineata infested potato leaves assessed as mortality at 20 ul after 24 hr relative to control Leptinotarsa decemlineata 0.0 %
Insecticidal activity against adult Leptinotarsa decemlineata infested potato leaves assessed as mortality at 20 ul after 12 hr relative to control Leptinotarsa decemlineata 0.0 %
Insecticidal activity against adult Leptinotarsa decemlineata infested potato leaves assessed as mortality at 10 ul after 96 hr relative to control Leptinotarsa decemlineata 13.3 %
Insecticidal activity against adult Leptinotarsa decemlineata infested potato leaves assessed as mortality at 10 ul after 48 hr relative to control Leptinotarsa decemlineata 13.3 %
Insecticidal activity against adult Leptinotarsa decemlineata infested potato leaves assessed as mortality at 10 ul after 24 hr relative to control Leptinotarsa decemlineata 13.3 %
Insecticidal activity against adult Leptinotarsa decemlineata infested potato leaves assessed as mortality at 10 ul after 12 hr relative to control Leptinotarsa decemlineata 13.3 %
Insecticidal activity against third-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 20 ul after 96 hr (Rvb = 3.3 +/- 3.3%) Leptinotarsa decemlineata 16.7 %
Insecticidal activity against third-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 20 ul after 48 hr (Rvb = 3.3 +/- 3.3%) Leptinotarsa decemlineata 6.7 %
Insecticidal activity against third-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 20 ul after 24 hr relative to control Leptinotarsa decemlineata 3.3 %
Insecticidal activity against third-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 20 ul after 12 hr relative to control Leptinotarsa decemlineata 3.3 %
Insecticidal activity against third-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 10 ul after 96 hr (Rvb = 3.3 +/- 3.3%) Leptinotarsa decemlineata 26.7 %
Insecticidal activity against third-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 10 ul after 48 hr (Rvb = 3.3 +/- 3.3%) Leptinotarsa decemlineata 23.3 %
Insecticidal activity against third-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 10 ul after 24 hr relative to control Leptinotarsa decemlineata 20.0 %
Insecticidal activity against third-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 10 ul after 12 hr relative to control Leptinotarsa decemlineata 20.0 %
Insecticidal activity against second-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 20 ul after 96 hr (Rvb = 3.3 +/- 3.3%) Leptinotarsa decemlineata 26.7 %
Insecticidal activity against second-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 20 ul after 48 hr (Rvb = 3.3 +/- 3.3%) Leptinotarsa decemlineata 23.3 %
Insecticidal activity against second-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 20 ul after 24 hr (Rvb = 3.3 +/- 3.3%) Leptinotarsa decemlineata 20.0 %
Insecticidal activity against second-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 20 ul after 12 hr relative to control Leptinotarsa decemlineata 16.7 %
Insecticidal activity against second-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 10 ul after 96 hr (Rvb = 3.3 +/- 3.3%) Leptinotarsa decemlineata 50.0 %
Insecticidal activity against second-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 10 ul after 48 hr (Rvb = 3.3 +/- 3.3%) Leptinotarsa decemlineata 46.7 %
Insecticidal activity against second-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 10 ul after 24 hr (Rvb = 3.3 +/- 3.3%) Leptinotarsa decemlineata 40.0 %
Insecticidal activity against second-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 10 ul after 12 hr relative to control Leptinotarsa decemlineata 6.7 %
Insecticidal activity against first-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 20 ul after 96 hr relative to control Leptinotarsa decemlineata 26.7 %
Insecticidal activity against first-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 20 ul after 48 hr relative to control Leptinotarsa decemlineata 16.7 %
Insecticidal activity against first-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 20 ul after 24 hr relative to control Leptinotarsa decemlineata 3.3 %
Insecticidal activity against first-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 20 ul after 12 hr relative to control Leptinotarsa decemlineata 0.0 %
Insecticidal activity against first-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 10 ul after 96 hr relative to control Leptinotarsa decemlineata 50.0 %
Insecticidal activity against first-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 10 ul after 48 hr relative to control Leptinotarsa decemlineata 46.7 %
Insecticidal activity against first-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 10 ul after 12 hr relative to control Leptinotarsa decemlineata 6.7 %
Insecticidal activity against first-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 10 ul after 24 hr relative to control Leptinotarsa decemlineata 40.0 %
Fungitoxicity against Colletotrichum gloeosporioides assessed as mycelial growth inhibition by poisoned food technique Colletotrichum gloeosporioides 84.0 ug.mL-1 Fungitoxicity against Colletotrichum gloeosporioides assessed as mycelial growth inhibition by poisoned food technique Colletotrichum gloeosporioides 537031.8 nM
Antimicrobial activity against Corticium sp. assessed as inhibition of mycelial growth on potato dextrose agar at 1000 ppm at 27 degC measured after 4 days Corticium 100.0 %
Antimicrobial activity against Corticium sp. assessed as inhibition of mycelial growth on potato dextrose agar at 100 ppm at 27 degC measured after 4 days Corticium 23.9 %
Antimicrobial activity against Pythium sp. assessed as inhibition of mycelial growth on potato dextrose agar at 1000 ppm at 27 degC measured after 4 days Pythium 100.0 %
Antimicrobial activity against Pythium sp. assessed as inhibition of mycelial growth on potato dextrose agar at 100 ppm at 27 degC measured after 4 days Pythium 68.9 %
Insecticidal activity against abamectin-resistant female Tetranychus urticae ART-53 (two-spotted spider mite) in kidney bean assessed as mortality in 3 cm disks measured after 24 hr exposure by vapour-phase mortality bioassay Tetranychus urticae 26.0 microg/cm3
Insecticidal activity against pyridaben-resistant female Tetranychus urticae PRT-53 (two-spotted spider mite) in kidney bean assessed as mortality in 3 cm disks measured after 24 hr exposure by vapour-phase mortality bioassay Tetranychus urticae 25.9 microg/cm3
Insecticidal activity against fenpropathrin-resistant female Tetranychus urticae FRT-53 (two-spotted spider mite) in kidney bean assessed as mortality in 3 cm disks measured after 24 hr exposure by vapour-phase mortality bioassay Tetranychus urticae 21.4 microg/cm3
Insecticidal activity against chlorfenapyr-resistant female Tetranychus urticae CRT-53 (two-spotted spider mite) in kidney bean assessed as mortality in 3 cm disks measured after 24 hr exposure by vapour-phase mortality bioassay Tetranychus urticae 26.1 microg/cm3
Insecticidal activity against acaricide-susceptible female Tetranychus urticae KST (two-spotted spider mite) in kidney bean assessed as mortality in 3 cm disks measured after 24 hr exposure by vapour-phase mortality bioassay Tetranychus urticae 21.7 microg/cm3
Fungicidal activity against Athelia rolfsii assessed as growth inhibition at 100 ppm after 5 days by agar dilution test Athelia rolfsii 23.9 %
Fungicidal activity against Athelia rolfsii assessed as growth inhibition at 10 ppm after 5 days by agar dilution test Athelia rolfsii None
Fungicidal activity against Pythium sp. assessed as growth inhibition at 100 ppm after 5 days by agar dilution test Pythium 68.9 %
Fungicidal activity against Pythium sp. assessed as growth inhibition at 10 ppm after 5 days by agar dilution test Pythium 0.0 %

Cross References

Resources Reference
ChEMBL CHEMBL395827
PubChem 8842
SureChEMBL SCHEMBL21320
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