Chlorhexidine diacetate salt hydrate

kgmicrobe.compound:chlorhexidine_diacetate_salt_hydrate chemically defined MAPPED CHEBI CLOSE_MATCH

Ontology mapping

Primary identifier
kgmicrobe.compound:chlorhexidine_diacetate_salt_hydrate
Ontology term
CHEBI:81711 — chlorhexidine acetate
Ontology label
chlorhexidine acetate

Synonyms (1)

SynonymTypeSourceOccurrences
N,N''''-hexane-1,6-diylbis[N'-(4-chlorophenyl)triimidodicarbonic diamide] acetate (1:2) EXACT_SYNONYM chebi_synonym_review

Chemical properties

Cas rn
56-95-1
Data source
CultureBotHT compounds_to_cas.csv
Retrieval date
2026-04-29T06:34:31.158938+00:00
Molecular formula
C22H30Cl2N10.2C2H4O2
Inchi
InChI=1S/C22H30Cl2N10.2C2H4O2/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18;2*1-2(3)4/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34);2*1H3,(H,3,4)
Smiles
CC(=O)O.CC(=O)O.N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1

Evidence (3)

DATABASE_MATCH via CultureBotHT

Imported from CultureBotHT. CAS-RN→CHEBI mapping resolved via OAK CHEBI sqlite (cas xref). FEBA/Hans80 panels: Hans80Anti, Hans80metals.

DATABASE_MATCH via MIM curation (#321/#334)

identifier CHEBI:81711 -> kgmicrobe.compound:chlorhexidine_diacetate_salt_hydrate; mapping_quality EXACT_MATCH -> NARROW_MATCH. The record is a hydrate of CHEBI:81711 ('chlorhexidine acetate') and was sharing that term's identifier — the identity collapse MAPPING_SEMANTICS §3 forbids, which made a distinct substance indistinguishable from its anhydrous parent downstream. ChEBI has no term for this hydrate and the record carries no verified CAS, so steps 1 and 2 are unavailable and step 3 applies.

DATABASE_MATCH via MIM curation (#342)

mapping_quality NARROW_MATCH -> CLOSE_MATCH, predicate skos:narrowMatch -> skos:closeMatch. narrowMatch asserts this record is *narrower in meaning* than CHEBI:81711 ('chlorhexidine acetate') — a subsumption ChEBI itself denies: it files hydrates under CHEBI:35505 'hydrate', never under the anhydrous compound, which is not an ancestor even transitively. A hydrate is a distinct substance containing the anhydrous form, not a specialization of it. closeMatch claims similarity without subsumption. The ontology_id and the record's own identifier are unchanged.

Occurrence statistics

Total occurrences
0
Distinct media
0

Curation history

TimestampCuratorActionNew statusChanges
2026-04-29T06:34:31.158938+00:00 audit_cas_chebi_followup CREATED_FROM_CAS_LOOKUP MAPPED Created from CultureBotHT CAS-RN=56-95-1; CHEBI resolved via OAK CHEBI sqlite (cas xref); Imported from CultureBotHT. CAS-RN→CHEBI mapping resolved via OAK CHEBI sqlite (cas xref). FEBA/Hans80 panels: Hans80Anti, Hans80metals.
2026-05-01T07:35:32.757606+00:00 auto_classify_ingredient_type AUTO_CLASSIFY_INGREDIENT_TYPE set ingredient_type=SINGLE_INGREDIENT (CHEBI primary)
2026-05-01T08:08:28.592726+00:00 auto_classify_ingredient_type AUTO_BACKFILL_CHEBI_CHEMISTRY molecular_formula=C22H30Cl2N10.2C2H4O2; inchi=InChI=1S/C22H30Cl2N10.2C2H4O2/c23-15-5-9-17(10-6-1; smiles=CC(=O)O.CC(=O)O.N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)c
2026-05-02T03:12:13.325580+00:00 auto_classify_ingredient_type AUTO_CLASSIFY_INGREDIENT_TYPE set ingredient_type=SINGLE_INGREDIENT (chemical structure populated (molecular_formula))
2026-08-13T00:00:00+00:00 mint_hydrate_registry_terms MINTED_REGISTRY_FOR_HYDRATE identifier CHEBI:81711 -> kgmicrobe.compound:chlorhexidine_diacetate_salt_hydrate; mapping_quality EXACT_MATCH -> NARROW_MATCH (#321/#334); §3 step 3.
2026-08-13T00:00:00+00:00 regrade_hydrate_to_close_match REGRADED_HYDRATE_TO_CLOSE_MATCH mapping_quality NARROW_MATCH -> CLOSE_MATCH (#342); a hydrate is not subsumed by its anhydrous form, and ChEBI does not model it as such.