(E)-4-ISOPROPOXY-4-OXOBUT-2-ENYL 5-(2-CHLORO-4-(TRIFLUOROMETHYL)PHENOXY)-2-NITROBENZOATE


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	JMBNKZSIHRAPFS-ONEGZZNKSA-N
Smiles	CC(C)OC(=O)\C=C\COC(=O)c1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+](=O)[O-]
InChI	InChI=1S/C21H17ClF3NO7/c1-12(2)32-19(27)4-3-9-31-20(28)15-11-14(6-7-17(15)26(29)30)33-18-8-5-13(10-16(18)22)21(23,24)25/h3-8,10-12H,9H2,1-2H3/b4-3+

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C21H17ClF3NO7
Molecular Weight	487.81
AlogP	5.86
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	11.0
Polar Surface Area	107.65
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	33.0

Assay Description	Organism	Bioactivity
Herbicidal activity against Abutilon theophrasti (velvetleaf) at 30 g/hm2 postemergent application after 2 weeks	Abutilon theophrasti	80.0 %
Herbicidal activity against Abutilon theophrasti (velvetleaf) at 120 g/hm2 postemergent application after 2 weeks	Abutilon theophrasti	95.0 %
Herbicidal activity against Abutilon theophrasti (velvetleaf) at 480 g/hm2 postemergent application after 2 weeks	Abutilon theophrasti	100.0 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) at 120 g/hm2 postemergent application after 2 weeks	Digitaria sanguinalis	85.0 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) at 30 g/hm2 postemergent application after 2 weeks	Digitaria sanguinalis	80.0 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) at 480 g/hm2 postemergent application after 2 weeks	Digitaria sanguinalis	90.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) at 30 g/hm2 postemergent application after 2 weeks	Echinochloa crus-galli	30.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) at 120 g/hm2 postemergent application after 2 weeks	Echinochloa crus-galli	60.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) at 480 g/hm2 postemergent application after 2 weeks	Echinochloa crus-galli	80.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2228656
PubChem	56650114

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).