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 ...

Structure

InChI Key FBRZQSSKTNPDSY-UHFFFAOYSA-N
Smiles O=P(Oc1occc1)(Oc2occc2)N3CCCCC3
InChI
InChI=1S/C13H16NO5P/c15-20(14-8-2-1-3-9-14,18-12-6-4-10-16-12)19-13-7-5-11-17-13/h4-7,10-11H,1-3,8-9H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H16NO5P
Molecular Weight 297.24
AlogP 2.29
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 5.0
Polar Surface Area 74.86
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 20.0
Assay Description Organism Bioactivity Reference
Insecticidal activity against second-instar larvae of Plutella xylostella (diamondback moth) assessed as mortality at compound administered topically at 1 ug/mg insect measured after 72 hr Plutella xylostella 10.0 %
Insecticidal activity against second-instar larvae of Plutella xylostella (diamondback moth) assessed as mortality at compound administered topically at 1 ug/mg insect measured after 48 hr Plutella xylostella 5.0 %
Insecticidal activity against second-instar larvae of Plutella xylostella (diamondback moth) assessed as mortality at compound administered topically at 1 ug/mg insect measured after 24 hr Plutella xylostella 5.0 %
Insecticidal activity against second-instar larvae of Diaphania hyalinata assessed as mortality at compound administered topically at 1 ug/mg insect measured after 48 hr Diaphania hyalinata 7.5 %
Insecticidal activity against second-instar larvae of Diaphania hyalinata assessed as mortality at compound administered topically at 1 ug/mg insect measured after 72 hr Diaphania hyalinata 17.5 %
Insecticidal activity against second-instar larvae of Diaphania hyalinata assessed as mortality at compound administered topically at 1 ug/mg insect measured after 24 hr Diaphania hyalinata 7.5 %
Insecticidal activity against second-instar larvae of Ascia monuste assessed as mortality at compound administered topically at 1 ug/mg insect measured after 72 hr Ascia monuste 90.0 %
Insecticidal activity against second-instar larvae of Ascia monuste assessed as mortality at compound administered topically at 1 ug/mg insect measured after 48 hr Ascia monuste 87.5 %
Insecticidal activity against second-instar larvae of Ascia monuste assessed as mortality at compound administered topically at 1 ug/mg insect measured after 24 hr Ascia monuste 87.5 %

Cross References

Resources Reference
ChEMBL CHEMBL2270544
PubChem 76330536