HALOXYFOP-R-METHYL


UNII	I57833604I
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	GOCUAJYOYBLQRH-MRVPVSSYSA-N
Smiles	C[C@@H](Oc1ccc(Oc2ncc(cc2Cl)C(F)(F)F)cc1)C(=O)O
InChI	InChI=1S/C15H11ClF3NO4/c1-8(14(21)22)23-10-2-4-11(5-3-10)24-13-12(16)6-9(7-20-13)15(17,18)19/h2-8H,1H3,(H,21,22)/t8-/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C15H11ClF3NO4
Molecular Weight	361.7
AlogP	4.33
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	68.65
Molecular species	ACID
Aromatic Rings	2.0
Heavy Atoms	24.0

Assay Description	Organism	Bioactivity
Herbicidal activity against haloxyfop-R-methyl-resistant Alopecurus japonicus (Japanese foxtail) biotype Js-R assessed as mortality at >3.265 mg/m2 after 14 days	Alopecurus japonicus	100.0 %
Herbicidal activity against haloxyfop-R-methyl-resistant Alopecurus japonicus (Japanese foxtail) biotype Js-R assessed as mortality at =>0.0588 mg/m2 after 14 days	Alopecurus japonicus	100.0 %
Herbicidal activity against haloxyfop-R-methyl-sensitive Alopecurus japonicus (Japanese foxtail) biotype Js-S assessed as mortality at =>0.0588 mg/m2 after 14 days	Alopecurus japonicus	100.0 %
Resistance index, ratio of ED50 for haloxyfop-R-methyl-resistant Alopecurus japonicus (Japanese foxtail) biotype Js-R to ED50 for haloxyfop-R-methyl-sensitive Alopecurus japonicus (Japanese foxtail) biotype Js-S	Alopecurus japonicus	94.5
Herbicidal activity against haloxyfop-R-methyl-sensitive Alopecurus japonicus (Japanese foxtail) biotype Js-S assessed as inhibition of shoot length after 14 days	Alopecurus japonicus	0.018 mg/m2
Herbicidal activity against haloxyfop-R-methyl-resistant Alopecurus japonicus (Japanese foxtail) biotype Js-R assessed as inhibition of shoot length after 14 days	Alopecurus japonicus	1.7 mg/m2

Cross References

Resources	Reference
ChEMBL	CHEMBL1233202
FDA SRS	I57833604I
PubChem	448979
SureChEMBL	SCHEMBL119996

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).

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).