METHYL NONYL KETONE

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Search structure


UNII	YV5DSO8CY9
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 ...


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	KYWIYKKSMDLRDC-UHFFFAOYSA-N
Smiles	CCCCCCCCCC(=O)C
InChI	InChI=1S/C11H22O/c1-3-4-5-6-7-8-9-10-11(2)12/h3-10H2,1-2H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C11H22O
Molecular Weight	170.29
AlogP	3.76
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	8.0
Polar Surface Area	17.07
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	12.0

Assay Description	Organism	Bioactivity	Reference
Nematicidal activity against second-stage juvenile Meloidogyne javanica (root-knot nematode) assessed as paralysis measured after 1 day	Meloidogyne javanica	22.5 ug.mL-1
Nematicidal activity against second-stage juvenile Meloidogyne javanica (root-knot nematode) assessed as paralysis measured after 1 hr	Meloidogyne javanica	500.0 ug.mL-1
Nematicidal activity against second-stage juvenile Meloidogyne incognita (root-knot nematode) assessed as paralysis measured after 1 day	Meloidogyne incognita	20.6 ug.mL-1
Nematicidal activity against second-stage juvenile Meloidogyne incognita (root-knot nematode) assessed as paralysis measured after 1 hr	Meloidogyne incognita	500.0 ug.mL-1
Herbivore repellent activity against adult Arvicola amphibius assessed as duration of stay within test box with apple pieces by T-maze test (Rvb = 85.30 +/-13.79%)	Arvicola amphibius	14.7 %
Herbivore repellent activity against adult Arvicola amphibius assessed as time required to enter the test box with apple pieces for first time by T-maze test (Rvb = 268.50 +/-417.85 secs)	Arvicola amphibius	888.38 s
Herbivore repellent activity against adult Arvicola amphibius assessed as decrease in frequency of entry of test box with apple pieces by T-maze test	Arvicola amphibius	None
In-soil repellent activity against Microtus arvalis (Common vole) in forage grassland assessed as decrease in number of active burrow entrances at 3.97% ai applied as foam in field for first 3 days and reapplied on day 10 measured on day 14	Microtus arvalis	None
In-soil repellent activity against Microtus arvalis (Common vole) in forage grassland assessed as decrease in number of active burrow entrances at 3.97% ai applied as foam in field for first 3 days and reapplied on day 10 measured at 24 hr after last drug dosage	Microtus arvalis	None
In-soil repellent activity against Microtus arvalis (Common vole) in forage grassland assessed as decrease in number of active burrow entrances at 3.97% ai applied as foam in field for 3 days measured on day 10	Microtus arvalis	None
In-soil repellent activity against Microtus arvalis (Common vole) in forage grassland assessed as decrease in number of active burrow entrances at 3.97% ai applied as foam in field for 3 days measured on day 7	Microtus arvalis	None
In-soil repellent activity against Microtus arvalis (Common vole) in forage grassland assessed as decrease in number of active burrow entrances at 3.97% ai applied as foam in field measured after 3 days of treatment	Microtus arvalis	None
Decrease in reopening of compound treated burrow entrances in forage grassland by Microtus arvalis (Common vole) assessed as increase in number of new burrow entrances at 3.97% ai applied as foam in field measured after 5 days of treatment (Rvb = 40 +/-19.4%)	Microtus arvalis	95.0 %
Decrease in reopening of compound treated burrow entrances in forage grassland by Microtus arvalis (Common vole) assessed as increase in number of new burrow entrances at 3.97% ai applied as foam in field (Rvb = 41 +/-21.1%)	Microtus arvalis	73.0 %
In-soil repellent activity against Microtus arvalis (Common vole) in forage grassland assessed as decrease in number of active burrow entrances at 3.97% ai applied as foam in field measured after 4-5 days of treatment	Microtus arvalis	None
In-soil repellent activity against Microtus arvalis (Common vole) in forage grassland assessed as decrease in number of active burrow entrances at 3.97% ai applied as foam in field measured after 6 days of treatment relative to untreated control	Microtus arvalis	2.0
In-soil repellent activity against Microtus arvalis (Common vole) in forage grassland assessed as decrease in number of active burrow entrances at 3.97% ai applied as foam in field measured after 6 days of treatment (Rvb = 48 +/-12%)	Microtus arvalis	92.0 %
In-soil repellent activity against Microtus arvalis (Common vole) in forage grassland assessed as decrease in number of active burrow entrances at 3.97% ai applied as foam in field measured after 48 hr relative to control	Microtus arvalis	2.0
In-soil repellent activity against Microtus arvalis (Common vole) in forage grassland assessed as decrease in number of active burrow entrances at 3.97% ai applied as foam in field measured after 24 hr relative to control	Microtus arvalis	3.0

Cross References

Resources	Reference
ChEMBL	CHEMBL1236582
FDA SRS	YV5DSO8CY9
PDB	UOC
PubChem	8163
SureChEMBL	SCHEMBL117635

CONTENTS

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).