Ontology mapping
- Primary identifier
-
CHEBI:3020 - Ontology label
- benzalkonium chloride
Physicochemical roles
- Role
- SURFACTANT
- Confidence
- 0.7
- Evidence
- Reference type
- COMPUTATIONAL_PREDICTION
- Reference text
- Inferred from CHEBI ancestry: subclass/has_role of CHEBI:35195 (surfactant (role))
- Curator note
- Provisional role inferred from CHEBI is_a/has_role closure; review recommended.
Chemical properties
- Cas rn
- 63449-41-2
- Data source
- CultureBotHT compounds_to_cas.csv
- Retrieval date
- 2026-04-29T06:04:17.380972+00:00
- Molecular formula
- C9H13ClNR
- Smiles
- *[N+](C)(C)Cc1ccccc1.[Cl-]
Evidence (1)
DATABASE_MATCH
via CultureBotHT
Imported from CultureBotHT. FEBA/Hans80 panels: Hans80metals, FEBA_stress.
Occurrence statistics
- Total occurrences
- 0
- Distinct media
- 0
Curation history
| Timestamp | Curator | Action | New status | Changes |
|---|---|---|---|---|
| 2026-04-29T06:04:17.380972+00:00 | audit_integrate_culturebotht | CREATED_FROM_CULTUREBOTHT | MAPPED | Created from CultureBotHT compounds_to_cas.csv (CAS=63449-41-2); Imported from CultureBotHT. FEBA/Hans80 panels: Hans80metals, FEBA_stress. |
| 2026-05-01T07:35:32.362031+00:00 | auto_classify_ingredient_type | AUTO_CLASSIFY_INGREDIENT_TYPE | set ingredient_type=SINGLE_INGREDIENT (CHEBI primary) | |
| 2026-05-01T08:08:28.169480+00:00 | auto_classify_ingredient_type | AUTO_BACKFILL_CHEBI_CHEMISTRY | molecular_formula=C9H13ClNR; smiles=*[N+](C)(C)Cc1ccccc1.[Cl-] | |
| 2026-05-02T03:12:12.747262+00:00 | auto_classify_ingredient_type | AUTO_CLASSIFY_INGREDIENT_TYPE | set ingredient_type=SINGLE_INGREDIENT (chemical structure populated (molecular_formula)) | |
| 2026-06-14T06:54:43.029023+00:00 | infer_roles_from_chebi_ancestry | ANNOTATED | Added media role: SURFACTANT (confidence: 0.70) | |
| 2026-07-20T00:00:00+00:00 | migrate_media_roles_to_facets | ANNOTATED | Migrated legacy media_roles to role facets (#128): SURFACTANT -> physicochemical_roles.SURFACTANT |