(2r,3r)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol

Synonyms: "paclobutrazol", "(2R,3R)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol", "(R,R)-paclobutrazol", "(2R,3R)-paclobutrazol".

Source: Paclobutrazol is used as a fungicide and as a plant growth regulator

Identifiers:

IUPAC Name: (2R,3R)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
CAS Number: 76738-62-0
PubChem ID: 158076
InChiKey: RMOGWMIKYWRTKW-KGLIPLIRSA-N
Canonical SMILES: CC(C)(C)C(C(CC1=CC=C(C=C1)Cl)N2C=NC=N2)O

Structural Properties:

Molecular Formula: C₁₅H₂₀ClN₃O
Molecular Weight: 293.795

Pharmacophore Features:

Number of bond donors: 1
Number of bond acceptors: 3
Number of atoms different from hydrogen: 20

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3D structure (.sdf)
3D structure (.mol2)
3D structure (.pdb)
3D structure (.pdbqt)

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Evidence Supporting This Chemical as an Endocrine Disruptor
TEDX List of Potential Endocrine Disruptors

Long M, Laier P, Vinggaard AM, Andersen HR, Lynggaard J, Bonefeld-Jorgensen EC. 2003. Effects of currently used pesticides in the AhR-CALUX assay: comparison between the human TV101L and the rat H4IIE cell line. Toxicology 194(1-2):77-93. DOI: 10.1016/j.tox.2003.08.001 Get . URL: https://www.sciencedirect.com/science/article/pii/S0300483X03003780?via%3Dihub