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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3D structure (.pdbqt)

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Toxicological Information

ACToR (Aggregated Computational Toxicology Resource)

HSDB (Hazardous Substances Data Bank)

IRIS (Integrated Risk Information System)

ITER (International Toxicity Estimates for Risk)

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.

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