atrazine-desethyl

Synonyms: deethylatrazine, "deethylatrazin", "4-deethylatrazine", "desethyl atrazine", "desethylatrazine", "des-ethyl atrazine"

Source: atrazine-desethyl is a metabolite of the herbicide Atrazine.

Identifiers:

IUPAC Name: 6-chloro-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine
CAS Number: 6190-65-4
PubChem ID: 22563
InChiKey: DFWFIQKMSFGDCQ-UHFFFAOYSA-N
Canonical SMILES: CC(C)NC1=NC(=NC(=N1)N)Cl

Structural Properties:

Molecular Formula: C₆H₁₀ClN₅
Molecular Weight: 187.63

Pharmacophore Features:

Number of bond donors: 2
Number of bond acceptors: 5
Number of atoms different from hydrogen: 12

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2D structure (.sdf)
3D structure (.sdf)
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Evidence Supporting This Chemical as an Emerging Contaminant

Osorio, V., Schriks, M., Vughs, D., de Voogt, P., Kolkman, A. (2018). A novel sample preparation procedure for effect-directed analysis of micro-contaminants of emerging concern in surface waters. Talanta 186, 527?537.

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2D-structure

3D-structure