HALOXYFOP-P-METHYL


UNII	7VD796HHTS
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	MFSWTRQUCLNFOM-SECBINFHSA-N
Smiles	COC(=O)[C@@H](C)Oc1ccc(Oc2ncc(cc2Cl)C(F)(F)F)cc1
InChI	InChI=1S/C16H13ClF3NO4/c1-9(15(22)23-2)24-11-3-5-12(6-4-11)25-14-13(17)7-10(8-21-14)16(18,19)20/h3-9H,1-2H3/t9-/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C16H13ClF3NO4
Molecular Weight	375.73
AlogP	4.56
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	7.0
Polar Surface Area	57.65
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	25.0

Assay Description	Organism	Bioactivity
Herbicidal activity against Dinebra chinensis assessed as inhibitory rate of seedling height at 7.5 g/hm'2 relative to control	Dinebra chinensis	100.0 %
Herbicidal activity against Dinebra chinensis assessed as inhibitory rate of fresh weight gain at 7.5 g/hm'2 relative to control	Dinebra chinensis	100.0 %
Herbicidal activity against Sorghum bicolor assessed as inhibitory rate of fresh weight gain at 7.5 g/hm'2 relative to control	Sorghum bicolor	100.0 %
Herbicidal activity against Sorghum bicolor assessed as inhibitory rate of seedling height at 7.5 g/hm'2 relative to control	Sorghum bicolor	100.0 %
Herbicidal activity against Triticum aestivum (wheat) assessed as inhibitory rate of fresh weight gain at 7.5 g/hm'2 relative to control	Triticum aestivum	100.0 %
Herbicidal activity against Triticum aestivum (wheat) assessed as inhibitory rate of seedling height at 7.5 g/hm'2 relative to control	Triticum aestivum	100.0 %
Herbicidal activity against Amaranthus tricolor assessed as inhibitory rate of fresh weight gain at 7.5 g/hm'2 relative to control	Amaranthus tricolor	21.6 %
Herbicidal activity against Amaranthus tricolor assessed as inhibitory rate of seedling height at 7.5 g/hm'2 relative to control	Amaranthus tricolor	2.1 %
Herbicidal activity against Brassica rapa subsp. oleifera assessed as inhibitory rate of fresh weight gain at 7.5 g/hm'2 relative to control	Brassica rapa subsp. oleifera	17.2 %
Herbicidal activity against Brassica rapa subsp. oleifera assessed as inhibitory rate of seedling height at 7.5 g/hm'2 relative to control	Brassica rapa subsp. oleifera	44.4 %
Herbicidal activity against Cucumis sativus (cucumber) assessed as inhibitory rate of fresh weight gain at 7.5 g/hm'2 relative to control	Cucumis sativus	31.5 %
Herbicidal activity against Cucumis sativus (cucumber) assessed as inhibitory rate of seedling height at 7.5 g/hm'2 relative to control	Cucumis sativus	42.1 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2286458
FDA SRS	7VD796HHTS
PubChem	13363033
SureChEMBL	SCHEMBL54814
ZINC	ZINC00900721

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).