Skip to main content
. 2019 Jun 4;17(6):e05712. doi: 10.2903/j.efsa.2019.5712
Target substance Analogue 1 Analogue 2 Analogue 3 Analogue 4
Name LM5 Terbuthylazine MT1 MT13 MT14
CAS No – 5915‐41‐3 30125‐63‐4 – –
SMILES CC(C)(C)Nc1nc(O)nc(O)n1 CCNc1nc(Cl)nc(NC(C)(C)C)n1 CC(C)(C)Nc1nc(N)nc(Cl)n1 CCNc1nc(O)nc(NC(C)(C)C)n1 CC(C)(C)Nc1nc(N)nc(O)n1
Structural formula graphic file with name EFS2-17-e05712-g025.jpg graphic file with name EFS2-17-e05712-g026.jpg graphic file with name EFS2-17-e05712-g027.jpg graphic file with name EFS2-17-e05712-g028.jpg graphic file with name EFS2-17-e05712-g029.jpg
Molecular formula C7H12N4O2 C9H16ClN5 C7H12ClN5 C9H17N5O C7H13N5O
Data for physico‐chemical parameters were available only for terbuthylazine, therefore excluded
Data for human health parameters were available only for terbuthylazine, therefore excluded
Structure similarity* to LM5 100% 57% 69% 71% 85%
*

Dice coefficient, atom centred fragments used as molecular features.