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 OWZPCEFYPSAJFR-UHFFFAOYSA-N
Smiles CCC(C)c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H12N2O5
Molecular Weight 240.21
AlogP 3.03
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 111.87
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 17.0
Assay Description Organism Bioactivity Reference
Phytotoxic activity in autotrophic Scenedesmus acutus assessed as ethane production Scenedesmus acutus 100000.0 nM
Phytotoxic activity in autotrophic Scenedesmus acutus assessed as growth Scenedesmus acutus 22387.21 nM
Phytotoxic activity in autotrophic Scenedesmus acutus assessed as chlorophyll production Scenedesmus acutus 100000.0 nM
Herbicidal activity against Scenedesmus acutus assessed as ethane production per ml of packed-cell volume at 10'-6 M autotrophically for 20 hr by phytotoxicity assay (Rvb = 0.28 nM/ml pcv) Scenedesmus acutus 0.18 nM
Herbicidal activity against Scenedesmus acutus assessed as ethane production per ml of packed-cell volume at 10'-5 M autotrophically for 20 hr by phytotoxicity assay (Rvb = 0.28 nM/ml pcv) Scenedesmus acutus 0.34 nM
Herbicidal activity against Scenedesmus acutus assessed as protoporphyrin-IX content per ml of packed-cell volume at 10'-6 M autotrophically for 20 hr by phytotoxicity assay (Rvb = 2 nM/ml pcv) Scenedesmus acutus 1.5 nM
Herbicidal activity against Scenedesmus acutus assessed as protoporphyrin-IX content per ml of packed-cell volume at 10'-5 M autotrophically for 20 hr by phytotoxicity assay (Rvb = 2 nM/ml pcv) Scenedesmus acutus 2.0 nM
Herbicidal activity against Scenedesmus acutus assessed as chlorophyll content per ml of packed-cell volume at 10'-6 M autotrophically for 20 hr by phytotoxicity assay (Rvb = 5.32 mg/ml pcv) Scenedesmus acutus 5.5 mg
Herbicidal activity against Scenedesmus acutus assessed as chlorophyll content per ml of packed-cell volume at 10'-5 M autotrophically for 20 hr by phytotoxicity assay (Rvb = 5.32 mg/ml pcv) Scenedesmus acutus 5.91 mg
Herbicidal activity against Scenedesmus acutus assessed as packed-cell volume per ml of culture at 10'-6 M autotrophically for 20 hr by phytotoxicity assay (Rvb = 6.6 ul pcv/ml) Scenedesmus acutus 6.6 uL
Herbicidal activity against Scenedesmus acutus assessed as packed-cell volume per ml of culture at 10'-5 M autotrophically for 20 hr by phytotoxicity assay (Rvb = 6.6 ul pcv/ml) Scenedesmus acutus 5.3 uL
Displacement of [3H]-methyl-SFX from nAChR in Myzus persicae (green peach aphid) 4106A membrane at 1 ppm after 70 min Myzus persicae 13.0 %
Resistant ratio, ratio of I50 for photosystem II in s-triazine-resistant Poa annua leaf thylakoid membrane to I50 for photosystem II in s-triazine-susceptible Poa annua leaf thylakoid membrane Poa annua 0.1
Inhibition ofphotosystem II in s-triazine-susceptible Poa annua leaf thylakoid membrane assessed as reduction of photosynthetic electron transport Poa annua 4000.0 nM
Inhibition of photosystem II in s-triazine-resistant Poa annua leaf thylakoid membrane assessed as reduction of photosynthetic electron transport Poa annua 400.0 nM
Herbicidal activity against hydroponic culture of s-triazine-susceptible Poa annua at 1 ppm after 14 days Poa annua None
Herbicidal activity against hydroponic culture of s-triazine-susceptible Poa annua at 0.1 ppm after 14 days Poa annua None
Herbicidal activity against hydroponic culture of s-triazine-susceptible Poa annua at 100 ppm after 14 days Poa annua None
Herbicidal activity against hydroponic culture of s-triazine-susceptible Poa annua at 1000 ppm after 14 days Poa annua None
Herbicidal activity against hydroponic culture of s-triazine-resistant Poa annua at 0.1 ppm after 14 days Poa annua None
Herbicidal activity against hydroponic culture of s-triazine-resistant Poa annua at 10 ppm after 14 days Poa annua None
Herbicidal activity against hydroponic culture of s-triazine-resistant Poa annua at 1000 ppm after 14 days Poa annua None
Herbicidal activity against hydroponic culture of s-triazine-resistant Poa annua at 100 ppm after 14 days Poa annua None
Pre-emergence herbicidal activity against s-triazine-resistant Poa annua at 1 kg/ha after 14 days by pot test Poa annua None

Cross References

Resources Reference
ChEMBL CHEMBL1892987
PubChem 6950