BENZO[D][1,3]DIOXOL-5-YL(DIETHOXYPHOSPHORYL)METHYL 2-(3-(TRIFLUOROMETHYL)PHENOXY)ACETATE


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	UUZKFCHVBZMKNG-UHFFFAOYSA-N
Smiles	CCOP(=O)(OCC)C(OC(=O)COc1cccc(c1)C(F)(F)F)c2ccc3OCOc3c2
InChI	InChI=1S/C21H22F3O8P/c1-3-30-33(26,31-4-2)20(14-8-9-17-18(10-14)29-13-28-17)32-19(25)12-27-16-7-5-6-15(11-16)21(22,23)24/h5-11,20H,3-4,12-13H2,1-2H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C21H22F3O8P
Molecular Weight	490.36
AlogP	4.03
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	12.0
Polar Surface Area	99.33
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	33.0

Assay Description	Organism	Bioactivity
Post-emergence herbicidal activity against Medicago sativa (alfalfa) assessed as growth inhibition at 1.5 ai kg/ha under green house conditions	Medicago sativa	100.0 %
Pre-emergence herbicidal activity against Medicago sativa (alfalfa) assessed as growth inhibition at 1.5 ai kg/ha under green house conditions	Medicago sativa	93.2 %
Post-emergence herbicidal activity against Amaranthus retroflexus assessed as growth inhibition at 1.5 ai kg/ha under green house conditions	Amaranthus retroflexus	88.5 %
Pre-emergence herbicidal activity against Amaranthus retroflexus assessed as growth inhibition at 1.5 ai kg/ha under green house conditions	Amaranthus retroflexus	95.5 %
Post-emergence herbicidal activity against Brassica napus (oilseed rape) assessed as growth inhibition at 1.5 ai kg/ha under green house conditions	Brassica napus	61.7 %
Pre-emergence herbicidal activity against Brassica napus (oilseed rape) assessed as growth inhibition at 1.5 ai kg/ha under green house conditions	Brassica napus	12.6 %
Post-emergence herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as growth inhibition at 1.5 ai kg/ha under green house conditions	Digitaria sanguinalis	24.0 %
Pre-emergence herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as growth inhibition at 1.5 ai kg/ha under green house conditions	Digitaria sanguinalis	100.0 %
Post-emergence herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as growth inhibition at 1.5 ai kg/ha under green house conditions	Echinochloa crus-galli	0.0 %
Pre-emergence herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as growth inhibition at 1.5 ai kg/ha under green house conditions	Echinochloa crus-galli	80.4 %
Pre-emergence growth inhibition of Cucumis sativus (cucumber) under green house conditions	Cucumis sativus	5.91 ug/g

Cross References

Resources	Reference
ChEMBL	CHEMBL2270888
PubChem	76315980

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).