chloromethylisothiazolinone
CHEBI:53621
·resolve ·ANTIMICROBIAL_UNSPECIFIED
·EXACT
SEEDED
A 1,2-thiazole that is 4-isothiazolin-3-one bearing a methyl group on the nitrogen atom and a chlorine at C-5. It is a powerful biocide and preservative and is the major active ingredient in the commercial product KathonTM. — 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.
Chemical structure
Computed structure properties
| Molecular formula | C4H4ClNOS |
|---|
| Charge | 0 |
|---|
| Average mass | 149.602 Da |
|---|
| Monoisotopic mass | 148.97021 Da |
|---|
| Source | ChEBI |
|---|
| InChIKey | DHNRXBZYEKSXIM-UHFFFAOYSA-N |
|---|
SMILES
Cn1sc(Cl)cc1=O
InChI
InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3
Also called
- 5-chloro-2-methyl-1,2-thiazol-3(2H)-one (EXACT_SYNONYM)— chebi
- 2,3-dihydro-2-methyl-3-oxo-5-chloroisothiazole (EXACT_SYNONYM)— chebi
- 5-Chloro-2-methyl-4-isothiazolin-3-one (EXACT_SYNONYM)— chebi
- 5-chloro-2-methyl-2H-isothiazol-3-one (EXACT_SYNONYM)— chebi
- CMIT (EXACT_SYNONYM)— chebi
- MCI (EXACT_SYNONYM)— chebi
- methylchloroisothiazolinone (EXACT_SYNONYM)— chebi
Cross-references
Equivalent identifiers for this same structure in other resources.
- cas:26172-55-4
- reaxys:1210149
- wikipedia.en:Methylchloroisothiazolinone
Activity roles
Every antimicrobial role a source asserts for this compound — the
unreduced evidence behind its antimicrobial_class.
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:53621 |
chloromethylisothiazolinone |
antibioticmech:chebi-e4c5be1542 |
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.