ATRAZINE

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Synonyms
Molecule Category Free-form
UNII QJA9M5H4IM
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 MXWJVTOOROXGIU-UHFFFAOYSA-N
Smiles CCNc1nc(Cl)nc(NC(C)C)n1
InChI
InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H14ClN5
Molecular Weight 215.68
AlogP 2.54
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 14.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Brassica napus
- - - - 100-100
Chenopodium album
- 190.55-61659.5 - - -
Echinochloa crus-galli
- - - - 100-100
Echinochloa crus-galli var. formosensis
- 181.97-141253.75 - - -
Lolium multiflorum
- - - - 26.5
Poa annua
- 160 - - -
Spinacia oleracea
- 186.21-281.84 - - -

Cross References

Resources Reference
ChEMBL CHEMBL15063
FDA SRS QJA9M5H4IM
PDB ATZ
PubChem 2256
SureChEMBL SCHEMBL36936
ZINC ZINC03078958
CONTENTS