SIMETRYN

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UNII 036180247V
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 MGLWZSOBALDPEK-UHFFFAOYSA-N
Smiles CCNc1nc(NCC)nc(SC)n1
InChI
InChI=1S/C8H15N5S/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H15N5S
Molecular Weight 213.3
AlogP 2.37
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 88.03
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 14.0
Assay Description Organism Bioactivity Reference
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 1 ppm after 14 days Poa annua None
Pre-emergence herbicidal activity against s-triazine-susceptible Poa annua at 0.05 kg/ha after 14 days by pot test Poa annua None
Pre-emergence herbicidal activity against s-triazine-resistant Poa annua at 0.05 kg/ha after 14 days by pot test Poa annua None
Pre-emergence herbicidal activity against s-triazine-resistant Poa annua at 0.25 kg/ha after 14 days by pot test Poa annua None
Pre-emergence herbicidal activity against s-triazine-resistant Poa annua at 0.10 kg/ha after 14 days by pot test Poa annua None
Pre-emergence herbicidal activity against s-triazine-resistant Poa annua at 0.5 kg/ha after 14 days by pot test 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
Protection against chlorophthalim-induced phytotoxicity in Scenedesmus acutus in light condition assessed as reduction of ethane formation per ml of packed cell volume after 16 hr (Rvb = 11.82 nM) Scenedesmus acutus 1.7 nmol/ml
Protection against chlorophthalim-induced phytotoxicity in Scenedesmus acutus in light condition assessed as reduction of protoporphyrin-9 accumulation per ml of packed cell volume after 2 hr Scenedesmus acutus 31.92 nmol/ml
Protection against chlorophthalim-induced phytotoxicity in Scenedesmus acutus in light condition assessed as increase of chlorophyll content after 16 hr (Rvb = 0.94 ug/ml) Scenedesmus acutus 10.52 ug ml-1
Protection against chlorophthalim-induced phytotoxicity in Scenedesmus acutus in light condition assessed as cell density per micro liter of packed cell volume after 16 hr (Rvb = 2.1 ml) Scenedesmus acutus 2.4 ml
Phytotoxicity against Scenedesmus acutus in dark condition assessed as effect on protoporphyrin-9 accumulation per ml of packed cell volume at 10'-5 M after 16 hr Scenedesmus acutus None
Protection against oxyfluorfen-induced phytotoxicity in Scenedesmus acutus in light condition assessed as reduction of protoporphyrin-9 accumulation per ml of packed cell volume after 2 hr Scenedesmus acutus 30.67 nM
Protection against oxyfluorfen-induced phytotoxicity in Scenedesmus acutus in light condition assessed as reduction of ethane formation per ml of packed cell volume after 16 hr (Rvb = 11.82 nM) Scenedesmus acutus 0.4 nM
Protection against oxyfluorfen-induced phytotoxicity in Scenedesmus acutus in light condition assessed as increase of chlorophyll content after 16 hr (Rvb = 0.94 ug/ml) Scenedesmus acutus 14.46 ug ml-1
Protection against oxyfluorfen-induced phytotoxicity in Scenedesmus acutus in light condition assessed as cell density per micro liter of packed cell volume after 16 hr (Rvb = 2.1 ml) Scenedesmus acutus 2.2 ml
Phytotoxicity against Scenedesmus acutus in light condition assessed as effect on protoporphyrin-9 accumulation per ml of packed cell volume at 10'-5 M after 16 hr Scenedesmus acutus None
Phytotoxicity against Scenedesmus acutus in light condition assessed as reduction of chlorophyll content after 16 hr (Rvb = 20.25 ug/ml) Scenedesmus acutus 17.74 ug ml-1
Phytotoxicity against Scenedesmus acutus in light condition assessed as cell density per micro liter of packed cell volume after 16 hr (Rvb = 3.4 ml) Scenedesmus acutus 2.6 ml
Inhibition of photosystem-mediated photosynthetic electron transport in Scenedesmus acutus assessed as reduction of oxygen evolution Scenedesmus acutus 478.63 nM
Inhibition of photosystem-mediated photosynthetic electron transport in Spinacia oleracea (spinach) leaf thylakoid assessed as reduction of oxygen evolution Spinacia oleracea 117.49 nM

Cross References

Resources Reference
ChEMBL CHEMBL1888800
FDA SRS 036180247V
PubChem 13905
SureChEMBL SCHEMBL67522
ZINC ZINC01635501
CONTENTS