2-[(4-CHLORO-3-METHYLPHENOXY)ACETOXY](PHENYL)METHYL-5,5-DIMETHYL-1,3,2-DIOXAPHOSPHINAN-2-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	SAVRLTHTLZQQJW-UHFFFAOYSA-N
Smiles	Cc1cc(OCC(=O)OC(c2ccccc2)P3(=O)OCC(C)(C)CO3)ccc1Cl
InChI	InChI=1S/C21H24ClO6P/c1-15-11-17(9-10-18(15)22)25-12-19(23)28-20(16-7-5-4-6-8-16)29(24)26-13-21(2,3)14-27-29/h4-11,20H,12-14H2,1-3H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C21H24ClO6P
Molecular Weight	438.84
AlogP	4.5
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	7.0
Polar Surface Area	80.87
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	29.0

Assay Description	Organism	Bioactivity
Post-emergence herbicidal activity against Eclipta prostrata assessed as inhibition at 150 g/hectare treated at two-leaf stage by green house assay	Eclipta prostrata	60.0 %
Post-emergence herbicidal activity against Amaranthus retroflexus assessed as inhibition at 150 g/hectare treated at two-leaf stage by green house assay	Amaranthus retroflexus	65.0 %
Post-emergence herbicidal activity against Brassica juncea assessed as inhibition at 150 g/hectare treated at two-leaf stage by green house assay	Brassica juncea	65.0 %
Post-emergence herbicidal activity against Abutilon theophrasti (velvetleaf) assessed as inhibition at 150 g/hectare treated at two-leaf stage by green house assay	Abutilon theophrasti	65.0 %
Post-emergence herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as inhibition at 150 g/hectare treated at one-leaf stage by green house assay	Digitaria sanguinalis	0.0 %
Post-emergence herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition at 150 g/hectare treated at one-leaf stage by green house assay	Echinochloa crus-galli	0.0 %
Post-emergence herbicidal activity against Setaria viridis (green foxtail) assessed as inhibition at 150 g/hectare treated at one-leaf stage by green house assay	Setaria viridis	0.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2229691
PubChem	76311496
SureChEMBL	SCHEMBL15804551

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).