UNII SG0C34SMY3
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 ODCWYMIRDDJXKW-UHFFFAOYSA-N
Smiles CCNc1nc(Cl)nc(NCC)n1
InChI
InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H12ClN5
Molecular Weight 201.66
AlogP 2.16
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 62.73
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 13.0
Assay Description Organism Bioactivity Reference
Herbicidal activity against Amaranthus blitum subsp. Oleraceus at 4 kg/ha treated as soil application at pre-emergence after 3 weeks Amaranthus blitum subsp. oleraceus 91.0 %
Herbicidal activity against Chenopodium album at 4 kg/ha treated as soil application at pre-emergence after 3 weeks Chenopodium album 91.0 %
Herbicidal activity against Echinochloa crus-galli var. crus-galli at 4 kg/ha treated as soil application at pre-emergence after 3 weeks Echinochloa crus-galli var. crus-galli 26.0 %
Herbicidal activity against Digitaria ciliaris at 4 kg/ha treated as soil application at pre-emergence after 3 weeks Digitaria ciliaris 51.0 %
Inhibition of photosynthetic electron transport in Spinacia oleracea leaf thylakoids assessed as oxygen formation Spinacia oleracea 524.81 nM
Inhibition of photosynthetic electron transport in Spinacia oleracea (spinach) thylakoids using oxygen electrode by Boger method Spinacia oleracea 524.81 nM
Pre-emergence herbicidal activity against Amaranthus blitum subsp. Oleraceus at 100 g a.i./10a measured after 3 weeks by soil application test Amaranthus blitum subsp. oleraceus 5.0 %
Pre-emergence herbicidal activity against Chenopodium album at 100 g a.i./10a measured after 3 weeks by soil application test Chenopodium album 2.0 %
Pre-emergence herbicidal activity against Digitaria ciliaris at 100 g a.i./10a measured after 3 weeks by soil application test Digitaria ciliaris 3.0 %
Pre-emergence herbicidal activity against Echinochloa crus-galli var. crus-galli at 100 g a.i./10a measured after 3 weeks by soil application test Echinochloa crus-galli var. crus-galli 2.0 %
Herbicidal activity against Persicaria longiseta at 4 kg/ha treated as paddy application at pre-emergence after 3 weeks Persicaria longiseta None
Herbicidal activity against Chenopodium album at 4 kg/ha treated as paddy application at pre-emergence after 3 weeks Chenopodium album None
Herbicidal activity against Digitaria ciliaris at 4 kg/ha treated as paddy application at pre-emergence after 3 weeks Digitaria ciliaris None
Herbicidal activity against Echinochloa crus-galli var. crus-galli at 4 kg/ha treated as paddy application at pre-emergence after 3 weeks Echinochloa crus-galli var. crus-galli None
Herbicidal activity against Monochoria vaginalis at 4 kg/ha treated as foliar application at post-emergence after 3 weeks Monochoria vaginalis None
Herbicidal activity against Rotala indica at 4 kg/ha treated as foliar application at post-emergence after 3 weeks Rotala indica None
Herbicidal activity against Schoenoplectiella juncoides var. Hotarui Ohwi at 4 kg/ha treated as foliar application at post-emergence after 3 weeks Schoenoplectiella juncoides None
Herbicidal activity against Echinochloa oryzicola at 4 kg/ha treated as foliar application at post-emergence after 3 weeks Echinochloa oryzicola None
Herbicidal activity against Persicaria longiseta at 4 kg/ha treated as soil application at pre-emergence after 3 weeks Persicaria longiseta 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
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-susceptible Poa annua at 0.5 kg/ha after 14 days by pot test Poa annua None
Pre-emergence herbicidal activity against s-triazine-susceptible Poa annua at 1 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 4.24 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 19.15 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 52.7 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 2.82 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 13.05 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 16.86 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 851.14 nM
Inhibition of photosystem-mediated photosynthetic electron transport in Spinacia oleracea (spinach) leaf thylakoid assessed as reduction of oxygen evolution Spinacia oleracea 524.81 nM
Inhibition of photosynthetic electron transport in Spinacia oleracea (spinach) thylakoids by cel free system Spinacia oleracea 524.81 nM
Herbicidal activity against Chenopodium album assessed as killing at 100 g/10 acre measured after 3 weeks by pre-emergence/field application test Chenopodium album 91.0 %
Herbicidal activity against Stellaria media assessed as killing at 100 g/10 acre measured after 3 weeks by pre-emergence/field application test Stellaria media 91.0 %
Herbicidal activity against Digitaria ciliaris assessed as killing at 100 g/10 acre measured after 3 weeks by pre-emergence/field application test Digitaria ciliaris 51.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as killing at 100 g/10 acre measured after 3 weeks by pre-emergence/field application test Echinochloa crus-galli 26.0 %

Cross References

Resources Reference
ChEMBL CHEMBL1605837
FDA SRS SG0C34SMY3
PubChem 5216
SureChEMBL SCHEMBL37774
ZINC ZINC00121575