TRIFLUMURON

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Search structure


Molecule Category	Free-form
UNII	3FT64DYG8K
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	XAIPTRIXGHTTNT-UHFFFAOYSA-N
Smiles	FC(F)(F)Oc1ccc(NC(=O)NC(=O)c2ccccc2Cl)cc1
InChI	InChI=1S/C15H10ClF3N2O3/c16-12-4-2-1-3-11(12)13(22)21-14(23)20-9-5-7-10(8-6-9)24-15(17,18)19/h1-8H,(H2,20,21,22,23)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C15H10ClF3N2O3
Molecular Weight	358.7
AlogP	5.18
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	67.43
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	24.0

Assay Description	Organism	Bioactivity	Reference
Insecticidal activity against third-instar larval stage of Spodoptera exigua in cabbage leaves assessed as mortality at 25 +/-1degC treated for 5 secs before larval infestation measured after 4 days by leaf dip method	Spodoptera exigua	12.01 ug.mL-1
Insecticidal activity against larvae of Plutella xylostella (diamondback moth) in cabbage leaves assessed as mortality at 25 +/-1degC treated for 5 secs before larval infestation measured after 4 days by leafdip method	Plutella xylostella	49.31 ug.mL-1
Insecticidal activity against fourth-instar larval stage of Mythimna separata (Oriental armyworm) in compound-pretreated corn leaves assessed as mortality at 2.5 mg/l at 25 +/-1degC after 4 days	Mythimna separata	100.0 %
Insecticidal activity against fourth-instar larval stage of Mythimna separata (Oriental armyworm) in compound-pretreated corn leaves assessed as mortality at 0.25 mg/l at 25 +/-1degC after 4 days	Mythimna separata	20.0 %
Insecticidal activity against fourth-instar larval stage of Mythimna separata (Oriental armyworm) in compound-pretreated corn leaves assessed as mortality at 0.5 mg/l at 25 +/-1degC after 4 days	Mythimna separata	40.0 %
Insecticidal activity against fourth-instar larval stage of Mythimna separata (Oriental armyworm) in compound-pretreated corn leaves assessed as mortality at 1 mg/l at 25 +/-1degC after 4 days	Mythimna separata	95.0 %
Larvicidal activity against Mythimna separata (Oriental armyworm) in compound treated corn leaves at 100 mg/L at 25 +/- 1 degC measured after 4 days	Mythimna separata	0.0 %
Larvicidal activity against Mythimna separata (Oriental armyworm) in compound treated corn leaves at 0.25 mg/L at 25 +/- 1 degC measured after 4 days	Mythimna separata	20.0 %
Larvicidal activity against Mythimna separata (Oriental armyworm ) in compound treated corn leaves at 0.5 mg/L at 25 +/- 1 degC measured after 4 days	Mythimna separata	40.0 %
Larvicidal activity against Mythimna separata (Oriental armyworm) in compound treated corn leaves at 1 mg/L at 25 +/- 1 degC measured after 4 days	Mythimna separata	95.0 %
Larvicidal activity against Mythimna separata (Oriental armyworm) in compound treated corn leaves at 2.5 mg/L at 25 +/- 1 degC measured after 4 days	Mythimna separata	100.0 %
Larvicidal activity against Mythimna separata (Oriental armyworm) in compound treated corn leaves at 5 mg/L at 25 +/- 1 degC measured after 4 days	Mythimna separata	100.0 %
Larvicidal activity against Mythimna separata (Oriental armyworm) in compound treated corn leaves at 10 mg/L at 25 +/- 1 degC measured after 4 days	Mythimna separata	100.0 %
Larvicidal activity against Mythimna separata (Oriental armyworm) in compound treated corn leaves at 25 mg/L at 25 +/- 1 degC measured after 4 days	Mythimna separata	100.0 %
Larvicidal activity against Mythimna separata (Oriental armyworm) in compound treated corn leaves at 50 mg/L at 25 +/- 1 degC measured after 4 days	Mythimna separata	100.0 %
Ovicidal activity against third-instar larvae of Spodoptera litura in paraffin paper assessed as egg mortality at 0.5 ppm at 25 degC, 65% RH measured after 7 days by egg dipping method	Spodoptera litura	90.0 %
Insecticidal activity against third-instar larvae of Spodoptera litura in compound treated sweet potato leaves assessed as mortality at 8 to 31 ppm at 25 degC, 65% RH measured after 5 days by leaf dipping method	Spodoptera litura	90.0 %
Insecticidal activity against third-instar larvae Mythimna separata (Oriental armyworm) in compound treated maize leaves assessed as mortality at 0.1 ppm at 25 degC, 65% RH measured after 5 days by leaf dipping method	Mythimna separata	90.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL1394379
FDA SRS	3FT64DYG8K
PubChem	47445
SureChEMBL	SCHEMBL23700
ZINC	ZINC01845293

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).