isoproturon

Synonyms: graminon, "tolkan", "belgran", "arelon", "arelon R", "3-(4-isopropylphenyl)-1,1-dimethylurea", "nocilon", "alon", "zodiac TX"

Source: isoproturon is a selective, systemic herbicide used in the control of annual grasses and broad-leaved weeds in cereals.

Identifiers:

IUPAC Name: 1,1-dimethyl-3-(4-propan-2-ylphenyl)urea
CAS Number: 34123-59-6
PubChem ID: 36679
InChiKey: PUIYMUZLKQOUOZ-UHFFFAOYSA-N
Canonical SMILES: CC(C)C1=CC=C(C=C1)NC(=O)N(C)C

Structural Properties:

Molecular Formula: C₁₂H₁₈N₂O
Molecular Weight: 206.28

Pharmacophore Features:

Number of bond donors: 1
Number of bond acceptors: 1
Number of atoms different from hydrogen: 15

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Evidence Supporting This Chemical as an Emerging Contaminant

Hermes, N., Jewell, K., Wick, A., & Ternes, T. (2018). Quantification of more than 150 micropollutants including transformation products in aqueous samples by liquid chromatography-tandem mass spectrometry using scheduled multiple reaction monitoring. Journal of Chromatography A, 1531, 64?73.

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2D-structure

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