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. 2019 Jun 4;17(6):e05712. doi: 10.2903/j.efsa.2019.5712
Target substance Analogue 1 Analogue 2 Analogue 3 Analogue 4
Name LM2 Terbuthylazine MT1 MT13 MT14
CAS No – 5915‐41‐3 30125‐63‐4 – –
SMILES CC(C)(Nc1nc(N)nc(O)n1)C(O)=O 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-g015.jpg graphic file with name EFS2-17-e05712-g016.jpg graphic file with name EFS2-17-e05712-g017.jpg graphic file with name EFS2-17-e05712-g018.jpg graphic file with name EFS2-17-e05712-g019.jpg
Molecular formula C7H11N5O3 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 (LD50 of > 2,000 mg/kg bw for LM2 from cyanazine evaluation appears not to be included in OECD QSAR Toolbox ver. 4.2 dataset)
Structure similarity* to LM2 100% 40% 64% 53% 79%
*

Dice coefficient, atom centred fragments used as molecular features.