5-CHLORO-2-((4-CHLOROPHENOXY)METHYL)-4H-3,1-BENZOXAZIN-4-ONE


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	VMHZZHQOEFROEW-UHFFFAOYSA-N
Smiles	Clc1ccc(OCC2=Nc3cccc(Cl)c3C(=O)O2)cc1
InChI	InChI=1S/C15H9Cl2NO3/c16-9-4-6-10(7-5-9)20-8-13-18-12-3-1-2-11(17)14(12)15(19)21-13/h1-7H,8H2

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C15H9Cl2NO3
Molecular Weight	322.14
AlogP	4.31
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	3.0
Polar Surface Area	47.89
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	21.0

Assay Description	Organism	Bioactivity
Herbicidal activity against Brassica napus (oilseed rape) assessed as inhibition of stalk growth at 1 mg/L after 5 days by petri dish culture method relative to control	Brassica napus	62.0 %
Herbicidal activity against Brassica napus (oilseed rape) assessed as inhibition of stalk growth at 10 mg/L after 5 days by petri dish culture method relative to control	Brassica napus	91.7 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of stalk growth at 1 mg/L after 5 days by petri dish culture method relative to control	Echinochloa crus-galli	14.7 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of stalk growth at 10 mg/L after 5 days by petri dish culture method relative to control	Echinochloa crus-galli	41.9 %
Herbicidal activity against Brassica napus (oilseed rape) assessed as inhibition of root elongation after 5 days by petri dish culture method	Brassica napus	138240.0 nM
Herbicidal activity against Brassica napus (oilseed rape) assessed as inhibition of root growth at 1 mg/L after 5 days by petri dish culture method relative to control	Brassica napus	96.3 %
Herbicidal activity against Brassica napus (oilseed rape) assessed as inhibition of root growth at 10 mg/L after 5 days by petri dish culture method relative to control	Brassica napus	100.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of root growth at 1 mg/L after 5 days by petri dish culture method relative to control	Echinochloa crus-galli	59.8 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of root growth at 10 mg/L after 5 days by petri dish culture method relative to control	Echinochloa crus-galli	88.7 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2272465
PubChem	76316085

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).