Bathophenanthrolinedisulfonic acid disodium salt hydrate

Ontology mapping

Primary identifier: kgmicrobe.compound:bathophenanthrolinedisulfonic_acid_disodium_salt_hydrate
Ontology term: CHEBI:78157 — disodium 4,7-diphenyl-1,10-phenanthroline 4',4''-disulfonate
Ontology label: disodium 4,7-diphenyl-1,10-phenanthroline 4',4''-disulfonate

Physicochemical roles

Role
CHELATOR
Confidence
0.7
Evidence
- Reference type
  COMPUTATIONAL_PREDICTION
  Reference text
  Inferred from CHEBI ancestry: subclass/has_role of CHEBI:38161 (chelator (role))
  Curator note
  Provisional role inferred from CHEBI is_a/has_role closure; review recommended.

Synonyms (1)

Synonym	Type	Source	Occurrences
disodium 4,4'-(1,10-phenanthroline-4,7-diyl)dibenzenesulfonate	EXACT_SYNONYM	chebi_synonym_review

Chemical properties

Cas rn: 52746-49-3
Data source: CultureBotHT compounds_to_cas.csv
Retrieval date: 2026-04-29T06:34:31.158938+00:00
Molecular formula: C24H14N2O6S2.2Na
Inchi: InChI=1S/C24H16N2O6S2.2Na/c27-33(28,29)17-5-1-15(2-6-17)19-11-13-25-23-21(19)9-10-22-20(12-14-26-24(22)23)16-3-7-18(8-4-16)34(30,31)32;;/h1-14H,(H,27,28,29)(H,30,31,32);;/q;2*+1/p-2
Smiles: O=S(=O)([O-])c1ccc(-c2ccnc3c2ccc2c(-c4ccc(S(=O)(=O)[O-])cc4)ccnc23)cc1.[Na+].[Na+]

Evidence (3)

DATABASE_MATCH via CultureBotHT

Imported from CultureBotHT. CAS-RN→CHEBI mapping resolved via OAK CHEBI sqlite (cas xref).

DATABASE_MATCH via MIM curation (#321/#334)

identifier CHEBI:78157 -> kgmicrobe.compound:bathophenanthrolinedisulfonic_acid_disodium_salt_hydrate; mapping_quality EXACT_MATCH -> NARROW_MATCH. The record is a hydrate of CHEBI:78157 ("disodium 4,7-diphenyl-1,10-phenanthroline 4',4''-disulfonate") 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:78157 ("disodium 4,7-diphenyl-1,10-phenanthroline 4',4''-disulfonate") — 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

Timestamp	Curator	Action	New status	Changes
2026-04-29T06:34:31.158938+00:00	audit_cas_chebi_followup	CREATED_FROM_CAS_LOOKUP	MAPPED	Created from CultureBotHT CAS-RN=52746-49-3; CHEBI resolved via OAK CHEBI sqlite (cas xref); Imported from CultureBotHT. CAS-RN→CHEBI mapping resolved via OAK CHEBI sqlite (cas xref).
2026-05-01T07:35:32.351519+00:00	auto_classify_ingredient_type	AUTO_CLASSIFY_INGREDIENT_TYPE		set ingredient_type=SINGLE_INGREDIENT (CHEBI primary)
2026-05-01T08:08:28.160747+00:00	auto_classify_ingredient_type	AUTO_BACKFILL_CHEBI_CHEMISTRY		molecular_formula=C24H14N2O6S2.2Na; inchi=InChI=1S/C24H16N2O6S2.2Na/c27-33(28,29)17-5-1-15(2; smiles=O=S(=O)([O-])c1ccc(-c2ccnc3c2ccc2c(-c4ccc(S(=O)(=O
2026-05-02T03:12:12.722274+00:00	auto_classify_ingredient_type	AUTO_CLASSIFY_INGREDIENT_TYPE		set ingredient_type=SINGLE_INGREDIENT (chemical structure populated (molecular_formula))
2026-06-14T06:54:43.027814+00:00	infer_roles_from_chebi_ancestry	ANNOTATED		Added media role: CHELATOR (confidence: 0.70)
2026-07-20T00:00:00+00:00	migrate_media_roles_to_facets	ANNOTATED		Migrated legacy media_roles to role facets (#128): CHELATOR -> physicochemical_roles.CHELATOR
2026-08-13T00:00:00+00:00	mint_hydrate_registry_terms	MINTED_REGISTRY_FOR_HYDRATE		identifier CHEBI:78157 -> kgmicrobe.compound:bathophenanthrolinedisulfonic_acid_disodium_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.