Kathon 930

Synonyms: 4,5-Dichloro-2-octylisothiazol-3(2H)-one, "4,5-Dichloro-2-octyl-isothiazolone", "4,5-Dichloro-2-n-octyl-4-isothiazolin-3-one", "4,5-Dichloro-2-octyl-3(2H)-isothiazolone", "4,5-Dichloro-2-n-octyl-3(2H)-isothiazolone", "4,5-dichloro-2-n-octyl-3-isothiazolone", "4,5-Dichloro-2-octyl-2H-isothiazol-3-one"

Source: 4,5-dichloro-2-n-octyl-3-isothiazolone is used as a broad spectrum biocide in antifouling paints, and considered an environmental pollutant.

Identifiers:

IUPAC Name: 4,5-dichloro-2-octyl-1,2-thiazol-3-one
CAS Number: 64359-81-5
PubChem ID: 91688
InChiKey: PORQOHRXAJJKGK-UHFFFAOYSA-N
Canonical SMILES: CCCCCCCCN1C(=O)C(=C(S1)Cl)Cl

Structural Properties:

Molecular Formula: C₁₁H₁₇Cl₂NOS
Molecular Weight: 282,200

Pharmacophore Features:

Number of bond donors: 0
Number of bond acceptors: 2
Number of atoms different from hydrogen: 16

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Evidence Supporting This Chemical as an Emerging Contaminant

Peng, Y., Fang, W., Krauss, M., Brack, W., Wang, Z., Li, F., & Zhang, X. (2018). Screening hundreds of emerging organic pollutants (EOPs) in surface water from the Yangtze River Delta (YRD): occurrence, distribution, ecological risk. Environmental pollution, 241, 484-493.

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2D-structure

3D-structure