myclobutanil

Synonyms: "2-(4-chlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)hexanenitrile", "systhane", "(+-)-myclobutanil", "nova", "synthane 12E"

Source: myclobutanil is a triazole used as a fungicide.

Identifiers:

IUPAC Name: 2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile
CAS Number: 88671-89-0
PubChem ID: 6336
InChiKey: HZJKXKUJVSEEFU-UHFFFAOYSA-N
Canonical SMILES: CCCCC(CN1C=NC=N1)(C#N)C2=CC=C(C=C2)Cl

Structural Properties:

Molecular Formula: C₁₅H₁₇ClN₄
Molecular Weight: 288.775

Pharmacophore Features:

Number of bond donors: 0
Number of bond acceptors: 3
Number of atoms different from hydrogen: 20

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2D structure (.sdf)
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

Trosken ER, Adamska M, Arand M, Zarn JA, Patten C, Volkel W, Lutz WK. 2006. Comparison of lanosterol-14 alpha-demethylase (CYP51) of human and Candida albicans for inhibition by different antifungal azoles. Toxicology 228(1):24-32.