N2,N4-DIETHYL-6-(TRIFLUOROMETHYL)-1,3,5-TRIAZINE-2,4-DIAMINE

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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 VLKWQQFBFMQSNA-UHFFFAOYSA-N
Smiles CCNc1nc(NCC)nc(n1)C(F)(F)F
InChI
InChI=1S/C8H12F3N5/c1-3-12-6-14-5(8(9,10)11)15-7(16-6)13-4-2/h3-4H2,1-2H3,(H2,12,13,14,15,16)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H12F3N5
Molecular Weight 235.21
AlogP 2.35
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 62.73
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 16.0
Assay Description Organism Bioactivity Reference
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 3.2 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 38.65 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 11.04 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 31.24 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 1.26 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 13.53 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 2.4 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 16.7 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 4466.84 nM
Inhibition of photosystem-mediated photosynthetic electron transport in Spinacia oleracea (spinach) leaf thylakoid assessed as reduction of oxygen evolution Spinacia oleracea 204.17 nM

Cross References

Resources Reference
ChEMBL CHEMBL2287129
PubChem 12871
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