Synonyms
UNII SCQ4EZQ113
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 HAMNKKUPIHEESI-UHFFFAOYSA-N
Smiles NNC(=N)N
InChI
InChI=1S/CH6N4/c2-1(3)5-4/h4H2,(H4,2,3,5)

Physicochemical Descriptors

Property Name Value
Molecular Formula CH6N4
Molecular Weight 74.09
AlogP -1.48
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 1.0
Polar Surface Area 87.92
Molecular species BASE
Aromatic Rings 0.0
Heavy Atoms 5.0
Assay Description Organism Bioactivity Reference
Inhibition of Bos taurus (bovine) CAT in liver Bos taurus 500000.0 nM
Phytotoxicity against Vitis vinifera seedlings assessed as lesions at 50 to 100 ppm after 9 days Vitis vinifera None
Phytotoxicity against Zea mays (maize) seedlings assessed as lesions at 50 to 100 ppm after 9 days Zea mays None
Phytotoxicity against Gossypium hirsutum (cotton) seedlings assessed as lesions at 50 to 100 ppm after 9 days Gossypium hirsutum None

Cross References

Resources Reference
ChEMBL CHEMBL225304
FDA SRS SCQ4EZQ113
PDB AGU
SureChEMBL SCHEMBL15307