Benzethonium Chloride
Everything that changed this flow. Back to the flow
a1744b30-5480-4364-a450-dc449909064e
By field
13 fields| Field | Changes | Written by | Latest note |
|---|---|---|---|
| properties | 6 | enrich_references, normalise_property_values, opsin_iupac, rdkit_post_consensus, rdkit_pre_consensus, withhold_ambiguous_mass | typed the way the ontology types it |
| altLabel | 3 | chebi_altlabels, consensus_match, strip_catalogue_altlabels | Removed 3 catalogue altLabel value(s): 'Hyamine 1622' (trade name), 'Hyamine 1622M' (trade name), 'MED 81' (grade code) |
| prefLabel | 2 | bootstrap_labels, normalize_name_case | Title-cased words without internal capitals (preserved words with uppercase letters beyond the first character) |
| cas_match_labels | 1 | consensus_match | group_key=benzethoniumchloride||dimension=Environmental > media=Ground > geography=Unknown; group_sources=['chebi', 'ec_inventory', 'pubchem']; cas_sources={'121-54-0': ['chebi', 'ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-b7d36928ff41dc8f: {'121-54-0': 'exactMatch'} |
| concept_associations | 1 | carry_associations_onto_flows | associations resolved on the elementary layer |
| context | 1 | default_context_mapping | Mapped from context mapping for source=EF 3.1, source context Emissions > Emissions to water > Emissions to water, unspecified (long-term) |
| context_iri | 1 | default_context_mapping | Mapped from context mapping for source=EF 3.1, source context Emissions > Emissions to water > Emissions to water, unspecified (long-term) |
| name | 1 | bootstrap_labels | Purged legacy name field to enforce prefLabel usage |
| references | 1 | enrich_references | Added references with provenance; cas_numbers=['121-54-0']; matched_chebi_ids=['http://purl.obolibrary.org/obo/CHEBI_31264', 'http://purl.obolibrary.org/obo/CHEBI_94725']; candidate_pubchem_cids=[2335, 8478, 29563, 5369990, 21644026, 77620899]; selected_pubchem_cids=[8478]; formula_similarity_expected=[]; pubchem_selection_rule=curated_cas_then_formula_similarity_then_prefer_chebi_aligned_when_unambiguous_else_keep_all_cas_matches; single_cas_commonchem_link=yes |
| skos_definition | 1 | enrich_references | Merged ChEBI/PubChem definitions into skos:definition |
| synonyms | 1 | bootstrap_labels | Removed legacy synonyms field in favor of structured labels |
| types | 1 | link_flows_to_their_substance | the substance's answer, copied onto its flow |
| unit_iri | 1 | unit_normalization | Unit IRI set from normalization of 'kg' |
Where several steps wrote one field, the last one won — and the log below shows the sequence.
Changes
21| # | Step | Field | From | To | Why |
|---|---|---|---|---|---|
| 2,965 | bootstrap_labels | prefLabel | — | [{"@value":"benzethonium chloride","@language":"en","source":{"prov:wasGeneratedBy":"bootstrap_labels","prov:wasAttribu… | Bootstrapped prefLabel from legacy name field |
| 2,966 | bootstrap_labels | name | benzethonium chloride | — | Purged legacy name field to enforce prefLabel usage |
| 2,967 | bootstrap_labels | synonyms | ["(2-(2-(4-Diisobutylphenoxy)ethoxy)ethyl)dimethylbenzylammonium chloride","1622","2-(2-(p-(Diisobutyl)phenoxy)ethoxy)e… | [] | Removed legacy synonyms field in favor of structured labels |
| 145,836 | default_context_mapping | context | — | {"dimension":"Environmental","media":"Water","water_body":"Long-term"} | Mapped from context mapping for source=EF 3.1, source context Emissions > Emissions to water > Emissions to water, unspecified (long-term) |
| 145,837 | default_context_mapping | context_iri | — | https://vocab.brightway.one/flow-contexts/envi-wate-lote | Mapped from context mapping for source=EF 3.1, source context Emissions > Emissions to water > Emissions to water, unspecified (long-term) |
| 214,328 | unit_normalization | unit_iri | — | https://vocab.brightway.one/units/unit/KiloGM | Unit IRI set from normalization of 'kg' |
| 221,767 | normalize_name_case | prefLabel | [{"@value":"benzethonium chloride","@language":"en","source":{"prov:wasGeneratedBy":"bootstrap_labels","prov:wasAttribu… | [{"@value":"Benzethonium Chloride","@language":"en","source":{"prov:wasGeneratedBy":"bootstrap_labels","prov:wasAttribu… | Title-cased words without internal capitals (preserved words with uppercase letters beyond the first character) |
| 230,027 | enrich_references | properties | {} | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C27H42ClNO… | Added ChEBI/PubChem properties (chebi_ids=2, pubchem_cids=1) |
| 230,028 | enrich_references | skos_definition | — | [{"@value":"A (synthetic) quaternary ammonium salt that is benzyldimethylamine in which the nitrogen is quaternised by… | Merged ChEBI/PubChem definitions into skos:definition |
| 230,029 | enrich_references | references | [] | [{"@id":"drugcentral:3018","provenance":{"prov:wasGeneratedBy":"enrich_references.chebi_xrefs","prov:wasAttributedTo":"… | Added references with provenance; cas_numbers=['121-54-0']; matched_chebi_ids=['http://purl.obolibrary.org/obo/CHEBI_31264', 'http://purl.obolibrary.org/obo/CHEBI_94725']; candidate_pubchem_cids=[2335, 8478, 29563, 5369990, 21644026, 77620899]; selected_pubchem_cids=[8478]; formula_similarity_expected=[]; pubchem_selection_rule=curated_cas_then_formula_similarity_then_prefer_chebi_aligned_when_unambiguous_else_keep_all_cas_matches; single_cas_commonchem_link=yes |
| 249,137 | rdkit_pre_consensus | properties | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C27H42ClNO… | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C27H42ClNO… | rdkit_pre_consensus from 'CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCC[N+](C)(C)CC2=CC=CC=C2.[Cl-]'; added: monoisotopic_mass |
| 254,712 | chebi_altlabels | altLabel | [] | [{"@value":"Anti-germ 77","@language":"en","source":{"prov:wasGeneratedBy":"chebi_altlabels","prov:wasAttributedTo":"co… | Added 37 ChEBI synonym(s) as altLabel from 2 linked ChEBI record(s) |
| 264,120 | consensus_match | altLabel | [{"@value":"Anti-germ 77","@language":"en","source":{"prov:wasGeneratedBy":"chebi_altlabels","prov:wasAttributedTo":"co… | [{"@value":"Anti-germ 77","@language":"en","source":{"prov:wasGeneratedBy":"chebi_altlabels","prov:wasAttributedTo":"co… | group_key=benzethoniumchloride||dimension=Environmental > media=Ground > geography=Unknown; cas=121-54-0; added Common Chemistry CAS names as altLabel: (Diisobutylphenoxyethoxyethyl)dimethylbenzylammonium chloride, 2-[2-[<em>p</em>-(Diisobutyl)phenoxy]ethoxy]ethyldimethylbenzylammonium chloride, <em>N</em>-Benzyl-<em>N</em>,<em>N</em>-dimethyl-<em>N</em>-(4-[1,1,3,3-tetramethylbutyl]phenoxyethoxyethyl)ammonium chloride, Ammonium, benzyldimethyl[2-[2-[<em>p</em>-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethyl]-, chloride, Antiseptol (quaternary compound), Bencetonium chloride, Benzenemethanaminium, <em>N</em>,<em>N</em>-dimethyl-<em>N</em>-[2-[2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethyl]-, chloride, Benzenemethanaminium, <em>N</em>,<em>N</em>-dimethyl-<em>N</em>-[2-[2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethyl]-, chloride (1:1), Benzyldimethyl[2-[2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethyl]ammonium chloride, Benzyldimethyl[2-[2-[<em>p</em>-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethyl]ammonium chloride, Bian Suo Lv An, Hyamine 1622M, LonzaGuard, MED 81, Phemerol, SupGuard BC 200, [2-[2-(4-Diisobutylphenoxy)ethoxy]ethyl]dimethylbenzylammonium chloride; object_uuid=fo-b7d36928ff41dc8f |
| 264,121 | consensus_match | cas_match_labels | — | {"121-54-0":"exactMatch"} | group_key=benzethoniumchloride||dimension=Environmental > media=Ground > geography=Unknown; group_sources=['chebi', 'ec_inventory', 'pubchem']; cas_sources={'121-54-0': ['chebi', 'ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-b7d36928ff41dc8f: {'121-54-0': 'exactMatch'} |
| 274,253 | opsin_iupac | properties | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C27H42ClNO… | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C27H42ClNO… | opsin_iupac: set authoritative IUPAC name, SMILES, InChI from 'N,N-dimethyl-N-(2-{2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy}ethyl)-benzenemethanaminium chloride' |
| 280,682 | rdkit_post_consensus | properties | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C27H42ClNO… | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C27H42ClNO… | rdkit_post_consensus from 'CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1.[Cl-]'; confirmed: smiles_string, inchi2d_string, inchi2d_key_string, molecular_formula, molecular_mass, monoisotopic_mass |
| 286,778 | withhold_ambiguous_mass | properties | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C27H42ClNO… | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C27H42ClNO… | withhold_ambiguous_mass: removed molecular_mass, monoisotopic_mass; the flow carries 2 candidate structures, so no one mass describes it |
| 287,835 | strip_catalogue_altlabels | altLabel | [{"@value":"Anti-germ 77","@language":"en","source":{"prov:wasGeneratedBy":"chebi_altlabels","prov:wasAttributedTo":"co… | [{"@value":"Anti-germ 77","@language":"en","source":{"prov:wasGeneratedBy":"chebi_altlabels","prov:wasAttributedTo":"co… | Removed 3 catalogue altLabel value(s): 'Hyamine 1622' (trade name), 'Hyamine 1622M' (trade name), 'MED 81' (grade code) |
| 353,920 | carry_associations_onto_flows | concept_associations | [] | [{"@type":"xkos:ConceptAssociation","xkos:sourceConcept":{"@id":"https://vocab.brightway.one/ef/3.1/flow/a1744b30-5480-… | associations resolved on the elementary layer |
| 388,549 | normalise_property_values | properties | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C27H42ClNO… | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C27H42ClNO… | typed the way the ontology types it |
| 395,333 | link_flows_to_their_substance | types | — | ["https://w3id.org/chemrof/ChemicalSalt"] | the substance's answer, copied onto its flow |
PROV-O trail
21 activitiesOne activity per change: which version of the flow it consumed, and which it produced. The values are on the change with the same number — stored once, not twice.
| Activity | Field | Agent | Used | Generated |
|---|---|---|---|---|
| ef:activity/change/20260821T1554374006150000/2965 | prefLabel | ef:agent/bootstrap_labels | ef:flow/a1744b30-5480-4364-a450-dc449909064e/v0 | ef:flow/a1744b30-5480-4364-a450-dc449909064e/v1 |
| ef:activity/change/20260821T1554374006150000/2966 | name | ef:agent/bootstrap_labels | ef:flow/a1744b30-5480-4364-a450-dc449909064e/v1 | ef:flow/a1744b30-5480-4364-a450-dc449909064e/v2 |
| ef:activity/change/20260821T1554374006150000/2967 | synonyms | ef:agent/bootstrap_labels | ef:flow/a1744b30-5480-4364-a450-dc449909064e/v2 | ef:flow/a1744b30-5480-4364-a450-dc449909064e/v3 |
| ef:activity/change/20260821T1554374006150000/145836 | context | ef:agent/default_context_mapping | ef:flow/a1744b30-5480-4364-a450-dc449909064e/v3 | ef:flow/a1744b30-5480-4364-a450-dc449909064e/v4 |
| ef:activity/change/20260821T1554374006150000/145837 | context_iri | ef:agent/default_context_mapping | ef:flow/a1744b30-5480-4364-a450-dc449909064e/v4 | ef:flow/a1744b30-5480-4364-a450-dc449909064e/v5 |
| ef:activity/change/20260821T1554374006150000/214328 | unit_iri | ef:agent/unit_normalization | ef:flow/a1744b30-5480-4364-a450-dc449909064e/v5 | ef:flow/a1744b30-5480-4364-a450-dc449909064e/v6 |
| ef:activity/change/20260821T1554374006150000/221767 | prefLabel | ef:agent/normalize_name_case | ef:flow/a1744b30-5480-4364-a450-dc449909064e/v6 | ef:flow/a1744b30-5480-4364-a450-dc449909064e/v7 |
| ef:activity/change/20260821T1554374006150000/230027 | properties | ef:agent/enrich_references | ef:flow/a1744b30-5480-4364-a450-dc449909064e/v7 | ef:flow/a1744b30-5480-4364-a450-dc449909064e/v8 |
| ef:activity/change/20260821T1554374006150000/230028 | skos_definition | ef:agent/enrich_references | ef:flow/a1744b30-5480-4364-a450-dc449909064e/v8 | ef:flow/a1744b30-5480-4364-a450-dc449909064e/v9 |
| ef:activity/change/20260821T1554374006150000/230029 | references | ef:agent/enrich_references | ef:flow/a1744b30-5480-4364-a450-dc449909064e/v9 | ef:flow/a1744b30-5480-4364-a450-dc449909064e/v10 |
| ef:activity/change/20260821T1554374006150000/249137 | properties | ef:agent/rdkit_pre_consensus | ef:flow/a1744b30-5480-4364-a450-dc449909064e/v10 | ef:flow/a1744b30-5480-4364-a450-dc449909064e/v11 |
| ef:activity/change/20260821T1554374006150000/254712 | altLabel | ef:agent/chebi_altlabels | ef:flow/a1744b30-5480-4364-a450-dc449909064e/v11 | ef:flow/a1744b30-5480-4364-a450-dc449909064e/v12 |
| ef:activity/change/20260821T1554374006150000/264120 | altLabel | ef:agent/consensus_match | ef:flow/a1744b30-5480-4364-a450-dc449909064e/v12 | ef:flow/a1744b30-5480-4364-a450-dc449909064e/v13 |
| ef:activity/change/20260821T1554374006150000/264121 | cas_match_labels | ef:agent/consensus_match | ef:flow/a1744b30-5480-4364-a450-dc449909064e/v13 | ef:flow/a1744b30-5480-4364-a450-dc449909064e/v14 |
| ef:activity/change/20260821T1554374006150000/274253 | properties | ef:agent/opsin_iupac | ef:flow/a1744b30-5480-4364-a450-dc449909064e/v14 | ef:flow/a1744b30-5480-4364-a450-dc449909064e/v15 |
| ef:activity/change/20260821T1554374006150000/280682 | properties | ef:agent/rdkit_post_consensus | ef:flow/a1744b30-5480-4364-a450-dc449909064e/v15 | ef:flow/a1744b30-5480-4364-a450-dc449909064e/v16 |
| ef:activity/change/20260821T1554374006150000/286778 | properties | ef:agent/withhold_ambiguous_mass | ef:flow/a1744b30-5480-4364-a450-dc449909064e/v16 | ef:flow/a1744b30-5480-4364-a450-dc449909064e/v17 |
| ef:activity/change/20260821T1554374006150000/287835 | altLabel | ef:agent/strip_catalogue_altlabels | ef:flow/a1744b30-5480-4364-a450-dc449909064e/v17 | ef:flow/a1744b30-5480-4364-a450-dc449909064e/v18 |
| ef:activity/change/20260821T1554374006150000/353920 | concept_associations | ef:agent/carry_associations_onto_flows | ef:flow/a1744b30-5480-4364-a450-dc449909064e/v18 | ef:flow/a1744b30-5480-4364-a450-dc449909064e/v19 |
| ef:activity/change/20260821T1554374006150000/388549 | properties | ef:agent/normalise_property_values | ef:flow/a1744b30-5480-4364-a450-dc449909064e/v19 | ef:flow/a1744b30-5480-4364-a450-dc449909064e/v20 |
| ef:activity/change/20260821T1554374006150000/395333 | types | ef:agent/link_flows_to_their_substance | ef:flow/a1744b30-5480-4364-a450-dc449909064e/v20 | ef:flow/a1744b30-5480-4364-a450-dc449909064e/v21 |