4,5-dichloro-2-n-octyl-3(2H)-isothiazolone

CHEBI:83518 ·resolve ·ANTIFUNGAL ·EXACT SEEDED

A 1,2-thiazole that is 1,2-thiazol-3(2H)-one substituted by chloro groups at positions 4 and 5 and an octyl group at position 2. It is used as a fungicide. — ChEBI

Machine-generated and unreviewed. Identity, structure and cross-references come straight from ChEBI's and CARD's own data; no curator has signed off on this record yet.

Classification

Strictly broader compounds or drug classes this molecule belongs to.

CHEBI:36683 CHEBI:36683
CHEBI:48902 CHEBI:48902

Chemical structure

Computed structure properties
Molecular formula	C11H17Cl2NOS
Charge	0
Average mass	282.236 Da
Monoisotopic mass	281.04079 Da
Source	ChEBI
InChIKey	PORQOHRXAJJKGK-UHFFFAOYSA-N

SMILES

CCCCCCCCn1sc(Cl)c(Cl)c1=O

InChI

InChI=1S/C11H17Cl2NOS/c1-2-3-4-5-6-7-8-14-11(15)9(12)10(13)16-14/h2-8H2,1H3

Also called

4,5-dichloro-2-octyl-1,2-thiazol-3(2H)-one (EXACT_SYNONYM)— chebi
DCOIT (EXACT_SYNONYM)— chebi
Kathon 930 (EXACT_SYNONYM)— chebi
dichlorooctylisothiazolinone (EXACT_SYNONYM)— chebi

Cross-references

Equivalent identifiers for this same structure in other resources.

cas:64359-81-5
patent:NZ524752
patent:US2010256204
reaxys:1110842

Activity roles

Every antimicrobial role a source asserts for this compound — the unreduced evidence behind its antimicrobial_class.

CHEBI:24127 CHEBI:24127

Source concepts

Every upstream concept that resolved to this record. The merge is the product: this is what shows ChEBI and CARD are describing the same structure.

Upstream concepts merged into this record
Source	Native ID	Label	Minted CURIE	Version
CHEBI	`CHEBI:83518`	4,5-dichloro-2-n-octyl-3(2H)-isothiazolone	`antibioticmech:chebi-a3b2edafb5`	2026-08-30

Curation history

SEEDED_FROM_SOURCES 2026-08-30 · seed_from_sources
Seeded from data/raw/ inventories (CHEBI)
RESEEDED_FROM_SOURCES 2026-08-30 · seed_from_sources
Re-seeded from updated data/raw/ inventories
RESEEDED_FROM_SOURCES 2026-08-30 · seed_from_sources
Re-seeded from updated data/raw/ inventories

Provenance

Seeded by scripts/seed_from_sources.py from the committed inventories in data/raw/. View the record.