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: 206.284

Pharmacophore Features:

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

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3D structure (.sdf)
3D structure (.mol2)
3D structure (.pdb)
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Evidence Supporting This Chemical as an Endocrine Disruptor
TEDX List of Potential Endocrine Disruptors

Lemaire G, Mnif W, Pascussi JM, Pillon A, Rabenoelina F, Fenet H, Gomez E, Casellas C, Nicolas JC, Cavailles V, Duchesne MJ, Balaguer P. 2006. Identification of new human pregnane X receptor ligands among pesticides using a stable reporter cell system. Toxicol Sci 91(2):501-509.

Orton F, Lutz I, Kloas W, Routledge EJ. 2009. Endocrine disrupting effects of herbicides and pentachlorophenol: in vitro and in vivo evidence. Environ Sci Technol 43(6):2144-2150.