HEXAFLUMURON

/static/temp/default.svg

Search structure


UNII	4GW50R449T
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	RGNPBRKPHBKNKX-UHFFFAOYSA-N
Smiles	FC(F)C(F)(F)Oc1c(Cl)cc(NC(=O)NC(=O)c2c(F)cccc2F)cc1Cl
InChI	InChI=1S/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(23,24)14(21)22)25-15(28)26-13(27)11-9(19)2-1-3-10(11)20/h1-5,14H,(H2,25,26,27,28)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C16H8Cl2F6N2O3
Molecular Weight	461.14
AlogP	5.61
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	67.43
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	29.0

Assay Description	Organism	Bioactivity	Reference
Larvicidal activity against fourth-instar larval stage of Culex pipiens pallens (mosquito) assessed as mortality at 0.25 mg/l at 25 +/-1 degC measured after 8 days	Culex pipiens pallens	100.0 %
Larvicidal activity against fourth-instar larval stage of Mythimna separata (Oriental armyworm) in compound pretreated corn leaves assessed as mortality at 10 mg/l at 25 +/-1 degC measured after 4 days	Mythimna separata	80.0 %
Insecticidal activity against fourth-instar larval stage of Culex pipiens pallens (mosquito) assessed as mortality at 0.25 mg/l at 25 +/-1 degC after 8 days	Culex pipiens pallens	100.0 %
Insecticidal activity against fourth-instar larval stage of Mythimna separata (Oriental armyworm) infested drug-pretreated corn leaves assessed as mortality at 10 mg/l at 25 +/-1 degC after 4 days	Mythimna separata	80.0 %
Chronic toxicity against female adult Anagrus nilaparvatae in petridish under laboratory conditions assessed as reduction in fecundity compound treated as emulsible concentrate with acetone and Triton X-101 relative to untreated control	Anagrus	28.0 %
Chronic toxicity against female adult Anagrus nilaparvatae in petridish under laboratory conditions assessed as reduction in longetivity compound treated as emulsible concentrate with acetone and Triton X-100 relative to untreated control	Anagrus	24.0 %
Acute contact toxicity against adult Anagrus nilaparvatae assessed as dead parasitoid wasps compound treated for 1 hr measured after 8 hr wash-out period	Anagrus	1000.0 mgAi/L
Acute oral toxicity against female adult Anagrus nilaparvatae in petridish under laboratory conditions assessed as mortality compound treated as emulsible concentrate with acetone and Triton X-100 measured after 1 to 8 hr	Anagrus	1.3 %
Risk quotient, recommended field rate (g/ha) to LC50 for Trichogramma nubilale (mg/L)	Trichogramma nubilale	0.0058
Contact toxicity against Trichogramma nubilale assessed as mortality after 24 hr by modified slight dry film method	Trichogramma nubilale	51197.0 mgAi/L		Contact toxicity against Trichogramma nubilale assessed as mortality after 24 hr by modified slight dry film method	Trichogramma nubilale	9672.0 mgAi/L
Larvicidal activity against fourth-instar larval stage of Mythimna separata (Oriental armyworm) in compound-pretreated corn leaves assessed as mortality at 25 +/-1 degC after 4 days	Mythimna separata	4.7 ug.mL-1
Toxicity in Daphnia magna assessed as mobilization concentration measured up to 48 hr	Daphnia magna	0.5 ppb
Insecticidal activity against second or third-instar Plutella xylostella (diamondback moth) in compound treated cabbage leaves at 26 degC	Plutella xylostella	0.04 ppm
Resistance ratio, ratio of LC50 for third-instar larvae of fufenozide-resistant Plutella xylostella (diamondback moth) to LC50 for third-instar larvae of fufenozide-susceptible Plutella xylostella	Plutella xylostella	28.7
Insecticidal activity against third-instar larvae of fufenozide-susceptible Plutella xylostella (diamondback moth) assessed as mortality by leaf-dip bioassay method	Plutella xylostella	9.56 ug.mL-1
Insecticidal activity against third-instar larvae of fufenozide-resistant Plutella xylostella (diamondback moth) assessed as mortality by leaf-dip bioassay method	Plutella xylostella	274.1 ug.mL-1

Cross References

Resources	Reference
ChEMBL	CHEMBL1892746
FDA SRS	4GW50R449T
PubChem	91741
SureChEMBL	SCHEMBL26793

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).