PROMETRYN

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UNII 1K20TB75IL
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 AAEVYOVXGOFMJO-UHFFFAOYSA-N
Smiles CSc1nc(NC(C)C)nc(NC(C)C)n1
InChI
InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H19N5S
Molecular Weight 241.36
AlogP 3.12
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 16.0
Assay Description Organism Bioactivity Reference
Toxicity in Gossypium hirsutum (cotton) assessed as formation of injury to cotton Gossypium hirsutum None
Herbicidal activity against glyphosate-resistant Conyza canadensis (horseweed) assessed as residual control at 1120 g a.i./ha treated during autumn and spring measured 8 weeks after treatment Conyza canadensis 20.0 %
Herbicidal activity against glyphosate-resistant Conyza canadensis (horseweed) assessed as residual control at 1120 g a.i./ha treated during autumn and spring measured 6 weeks after treatment Conyza canadensis 98.0 %
Herbicidal activity against glyphosate-resistant Conyza canadensis (horseweed) assessed as residual control at 1120 g a.i./ha treated during autumn and spring measured 4 weeks after treatment Conyza canadensis 100.0 %
Herbicidal activity against Cyperus rotundus assessed as total dry weight at 2.5 kg/ha applied as spray before seed sowing (Rvb = 4.1 MT/ha) Cyperus rotundus 3.81 MT/ha
Herbicidal activity against Malva sylvestris assessed as total dry weight at 2.5 kg/ha applied as spray before seed sowing (Rvb = 4.1 MT/ha) Malva sylvestris 3.81 MT/ha
Herbicidal activity against Chenopodium murale assessed as total dry weight at 2.5 kg/ha applied as spray before seed sowing (Rvb = 4.1 MT/ha) Chenopodium murale 3.81 MT/ha
Herbicidal activity against Cyperus rotundus assessed as total fresh weight at 2.5 kg/ha applied as spray before seed sowing (Rvb = 23.6 MT/ha) Cyperus rotundus 19.8 MT/ha
Herbicidal activity against Chenopodium murale assessed as total fresh weight at 2.5 kg/ha applied as spray before seed sowing (Rvb = 23.6 MT/ha) Chenopodium murale 19.8 MT/ha
Herbicidal activity against Malva sylvestris assessed as total fresh weight at 2.5 kg/ha applied as spray before seed sowing (Rvb = 23.6 MT/ha) Malva sylvestris 19.8 MT/ha
Phytotoxicity in Allium cepa (onion) seedling assessed as total fresh weight at 2.5 kg/ha applied as spray before seed sowing (Rvb = 7.71 MT/ha) Allium cepa 3.67 MT/ha
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-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

Cross References

Resources Reference
ChEMBL CHEMBL1880257
FDA SRS 1K20TB75IL
PubChem 4929
SureChEMBL SCHEMBL7622
ZINC ZINC01635499
CONTENTS