Climbazole

Synonyms: Climbazole, "Climbazol", "Baypival", "Baysan", "1-(4-chlorophenoxy)-1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-one", "EINECS 253-775-4", "2-Butanone, 1-(4-chlorophenoxy)-1-(1H-imidazol-1-yl)-3,3-dimethyl-", "1-(4-chlorophenoxy)-1-imidazol-1-yl-3,3-dimethylbutan-2-one", "1-(p-Chlorophenoxy)-3,3-dimethyl-1-(1-imidazolyl)-2-butanone".

Source: Climbazole is an antifungal agent widely used in household personal care product

Identifiers:

IUPAC Name: 1-(4-chlorophenoxy)-1-imidazol-1-yl-3,3-dimethylbutan-2-one
CAS Number: 38083-17-9
PubChem ID: 37907
InChiKey: OWEGWHBOCFMBLP-UHFFFAOYSA-N
Canonical SMILES: CC(C)(C)C(=O)C(N1C=CN=C1)OC2=CC=C(C=C2)Cl

Structural Properties:

Molecular Formula: C₁₅H₁₇ClN₂O₂
Molecular Weight: 292.76

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 (.sdf)
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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

3D-structure