Sodium 3,5-bis(methoxycarbonyl)benzenesulfonate
Everything that changed this flow. Back to the flow
b137adef-1a86-488f-88ab-bfd478496a82
By field
13 fields| Field | Changes | Written by | Latest note |
|---|---|---|---|
| properties | 5 | enrich_references, opsin_iupac, rdkit_post_consensus, rdkit_pre_consensus, withhold_ambiguous_mass | withhold_ambiguous_mass: removed molecular_mass, monoisotopic_mass; the flow carries 2 candidate structures, so no one mass describes it |
| altLabel | 2 | consensus_match, strip_catalogue_altlabels | Removed 2 catalogue altLabel value(s): 'AD 2100' (grade code), 'AD 2100T' (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=sodium3,5-bis(methoxycarbonyl)benzenesulfonate||dimension=Environmental > media=Ground > geography=Agricultural; group_sources=['ec_inventory', 'pubchem']; cas_sources={'3965-55-7': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-39c41a2d7e75c555: {'3965-55-7': '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 sea water |
| context_iri | 1 | default_context_mapping | Mapped from context mapping for source=EF 3.1, source context Emissions > Emissions to water > Emissions to sea water |
| name | 1 | bootstrap_labels | Purged legacy name field to enforce prefLabel usage |
| references | 1 | enrich_references | Added references with provenance; cas_numbers=['3965-55-7']; matched_chebi_ids=[]; candidate_pubchem_cids=[67310, 226682, 1551097, 23675796, 45157439, 46738045]; selected_pubchem_cids=[45157439]; 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
19| # | Step | Field | From | To | Why |
|---|---|---|---|---|---|
| 3,041 | bootstrap_labels | prefLabel | — | [{"@value":"sodium 3,5-bis(methoxycarbonyl)benzenesulfonate","@language":"en","source":{"prov:wasGeneratedBy":"bootstra… | Bootstrapped prefLabel from legacy name field |
| 3,042 | bootstrap_labels | name | sodium 3,5-bis(methoxycarbonyl)benzenesulfonate | — | Purged legacy name field to enforce prefLabel usage |
| 3,043 | bootstrap_labels | synonyms | ["organic","sodiumdimethyl5-sulphonatoisophthalate"] | [] | Removed legacy synonyms field in favor of structured labels |
| 155,246 | default_context_mapping | context | — | {"dimension":"Environmental","media":"Water","water_body":"Ocean"} | Mapped from context mapping for source=EF 3.1, source context Emissions > Emissions to water > Emissions to sea water |
| 155,247 | default_context_mapping | context_iri | — | https://vocab.brightway.one/flow-contexts/envi-wate-ocea | Mapped from context mapping for source=EF 3.1, source context Emissions > Emissions to water > Emissions to sea water |
| 214,354 | unit_normalization | unit_iri | — | https://vocab.brightway.one/units/unit/KiloGM | Unit IRI set from normalization of 'kg' |
| 221,788 | normalize_name_case | prefLabel | [{"@value":"sodium 3,5-bis(methoxycarbonyl)benzenesulfonate","@language":"en","source":{"prov:wasGeneratedBy":"bootstra… | [{"@value":"Sodium 3,5-bis(methoxycarbonyl)benzenesulfonate","@language":"en","source":{"prov:wasGeneratedBy":"bootstra… | Title-cased words without internal capitals (preserved words with uppercase letters beyond the first character) |
| 230,100 | enrich_references | properties | {} | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C10H10NaO7… | Added ChEBI/PubChem properties (chebi_ids=0, pubchem_cids=1) |
| 230,101 | enrich_references | skos_definition | — | [] | Merged ChEBI/PubChem definitions into skos:definition |
| 230,102 | enrich_references | references | [] | [{"@id":"https://chem.echa.europa.eu/100.021.436","provenance":{"prov:wasGeneratedBy":"enrich_references.pubchem_identi… | Added references with provenance; cas_numbers=['3965-55-7']; matched_chebi_ids=[]; candidate_pubchem_cids=[67310, 226682, 1551097, 23675796, 45157439, 46738045]; selected_pubchem_cids=[45157439]; 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 |
| 249,160 | rdkit_pre_consensus | properties | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C10H10NaO7… | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C10H10NaO7… | rdkit_pre_consensus from 'COC(=O)C1=CC(=CC(=C1)S(=O)(=O)O)C(=O)OC.[Na]'; added: molecular_mass, monoisotopic_mass |
| 271,745 | consensus_match | altLabel | [] | [{"@value":"1,3-Benzenedicarboxylic acid, 5-sulfo-, 1,3-dimethyl ester, sodium salt","@language":"en","source":{"prov:w… | group_key=sodium3,5-bis(methoxycarbonyl)benzenesulfonate||dimension=Environmental > media=Ground > geography=Agricultural; cas=3965-55-7; added Common Chemistry CAS names as altLabel: 1,3-Benzenedicarboxylic acid, 5-sulfo-, 1,3-dimethyl ester, sodium salt, 1,3-Benzenedicarboxylic acid, 5-sulfo-, 1,3-dimethyl ester, sodium salt (1:1), 3,5-Bis(carbomethoxy)benzenesulfonic acid sodium salt, 3,5-Di(carbomethoxy)benzenesulfonic acid sodium salt, 5-Sulfoisophthalic acid dimethyl ester sodium salt, AD 2100, AD 2100T, DM Sip, Dimethyl 5-(sodiosulfo)isophthalate, Dimethyl 5-sulfoisophthalate sodium salt, Dimethyl isophthalate sodium 5-sulfonate, Dimethyl isophthalate-5-sulfonic acid sodium salt, Dimethyl sodium 5-sulfoisophthalate, Dimethyl sulfoisophthalate sodium salt, Isophthalic acid, 5-sulfo-, 1,3-dimethyl ester, sodium salt, SIPM, Sodium 3,5-(dimethoxycarbonyl)benzenesulfonate, Sodium 3,5-bis(carbomethoxy)benzenesulfonate, Sodium 3,5-di(carbomethoxy)benzenesulfonate, Sodium 5-sulfoisophthalic acid dimethyl ester, Sodium dimethyl 5-sulfoisophthalate, Sodium dimethyl 5-sulfonatoisophthalate, Ukanol DM Sip; object_uuid=fo-39c41a2d7e75c555 |
| 271,746 | consensus_match | cas_match_labels | — | {"3965-55-7":"exactMatch"} | group_key=sodium3,5-bis(methoxycarbonyl)benzenesulfonate||dimension=Environmental > media=Ground > geography=Agricultural; group_sources=['ec_inventory', 'pubchem']; cas_sources={'3965-55-7': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-39c41a2d7e75c555: {'3965-55-7': 'exactMatch'} |
| 274,276 | opsin_iupac | properties | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C10H10NaO7… | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C10H10NaO7… | opsin_iupac: set authoritative IUPAC name, SMILES, InChI from 'Sodium 3,5-bis(methoxycarbonyl)benzenesulfonate' |
| 280,705 | rdkit_post_consensus | properties | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C10H10NaO7… | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C10H10NaO7… | rdkit_post_consensus from 'COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)[O-])c1.[Na+]'; added: inchi2d_key_string, molecular_formula, molecular_mass, monoisotopic_mass; confirmed: smiles_string, inchi2d_string |
| 286,779 | withhold_ambiguous_mass | properties | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C10H10NaO7… | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C10H10NaO7… | withhold_ambiguous_mass: removed molecular_mass, monoisotopic_mass; the flow carries 2 candidate structures, so no one mass describes it |
| 287,851 | strip_catalogue_altlabels | altLabel | [{"@value":"1,3-Benzenedicarboxylic acid, 5-sulfo-, 1,3-dimethyl ester, sodium salt","@language":"en","source":{"prov:w… | [{"@value":"1,3-Benzenedicarboxylic acid, 5-sulfo-, 1,3-dimethyl ester, sodium salt","@language":"en","source":{"prov:w… | Removed 2 catalogue altLabel value(s): 'AD 2100' (grade code), 'AD 2100T' (grade code) |
| 358,647 | carry_associations_onto_flows | concept_associations | [] | [{"@type":"xkos:ConceptAssociation","xkos:sourceConcept":{"@id":"https://vocab.brightway.one/ef/3.1/flow/b137adef-1a86-… | associations resolved on the elementary layer |
| 395,369 | link_flows_to_their_substance | types | — | ["https://w3id.org/chemrof/ChemicalSalt"] | the substance's answer, copied onto its flow |
PROV-O trail
19 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/20260821T1302361922970000/3041 | prefLabel | ef:agent/bootstrap_labels | ef:flow/b137adef-1a86-488f-88ab-bfd478496a82/v0 | ef:flow/b137adef-1a86-488f-88ab-bfd478496a82/v1 |
| ef:activity/change/20260821T1302361922970000/3042 | name | ef:agent/bootstrap_labels | ef:flow/b137adef-1a86-488f-88ab-bfd478496a82/v1 | ef:flow/b137adef-1a86-488f-88ab-bfd478496a82/v2 |
| ef:activity/change/20260821T1302361922970000/3043 | synonyms | ef:agent/bootstrap_labels | ef:flow/b137adef-1a86-488f-88ab-bfd478496a82/v2 | ef:flow/b137adef-1a86-488f-88ab-bfd478496a82/v3 |
| ef:activity/change/20260821T1302361922970000/155246 | context | ef:agent/default_context_mapping | ef:flow/b137adef-1a86-488f-88ab-bfd478496a82/v3 | ef:flow/b137adef-1a86-488f-88ab-bfd478496a82/v4 |
| ef:activity/change/20260821T1302361922970000/155247 | context_iri | ef:agent/default_context_mapping | ef:flow/b137adef-1a86-488f-88ab-bfd478496a82/v4 | ef:flow/b137adef-1a86-488f-88ab-bfd478496a82/v5 |
| ef:activity/change/20260821T1302361922970000/214354 | unit_iri | ef:agent/unit_normalization | ef:flow/b137adef-1a86-488f-88ab-bfd478496a82/v5 | ef:flow/b137adef-1a86-488f-88ab-bfd478496a82/v6 |
| ef:activity/change/20260821T1302361922970000/221788 | prefLabel | ef:agent/normalize_name_case | ef:flow/b137adef-1a86-488f-88ab-bfd478496a82/v6 | ef:flow/b137adef-1a86-488f-88ab-bfd478496a82/v7 |
| ef:activity/change/20260821T1302361922970000/230100 | properties | ef:agent/enrich_references | ef:flow/b137adef-1a86-488f-88ab-bfd478496a82/v7 | ef:flow/b137adef-1a86-488f-88ab-bfd478496a82/v8 |
| ef:activity/change/20260821T1302361922970000/230101 | skos_definition | ef:agent/enrich_references | ef:flow/b137adef-1a86-488f-88ab-bfd478496a82/v8 | ef:flow/b137adef-1a86-488f-88ab-bfd478496a82/v9 |
| ef:activity/change/20260821T1302361922970000/230102 | references | ef:agent/enrich_references | ef:flow/b137adef-1a86-488f-88ab-bfd478496a82/v9 | ef:flow/b137adef-1a86-488f-88ab-bfd478496a82/v10 |
| ef:activity/change/20260821T1302361922970000/249160 | properties | ef:agent/rdkit_pre_consensus | ef:flow/b137adef-1a86-488f-88ab-bfd478496a82/v10 | ef:flow/b137adef-1a86-488f-88ab-bfd478496a82/v11 |
| ef:activity/change/20260821T1302361922970000/271745 | altLabel | ef:agent/consensus_match | ef:flow/b137adef-1a86-488f-88ab-bfd478496a82/v11 | ef:flow/b137adef-1a86-488f-88ab-bfd478496a82/v12 |
| ef:activity/change/20260821T1302361922970000/271746 | cas_match_labels | ef:agent/consensus_match | ef:flow/b137adef-1a86-488f-88ab-bfd478496a82/v12 | ef:flow/b137adef-1a86-488f-88ab-bfd478496a82/v13 |
| ef:activity/change/20260821T1302361922970000/274276 | properties | ef:agent/opsin_iupac | ef:flow/b137adef-1a86-488f-88ab-bfd478496a82/v13 | ef:flow/b137adef-1a86-488f-88ab-bfd478496a82/v14 |
| ef:activity/change/20260821T1302361922970000/280705 | properties | ef:agent/rdkit_post_consensus | ef:flow/b137adef-1a86-488f-88ab-bfd478496a82/v14 | ef:flow/b137adef-1a86-488f-88ab-bfd478496a82/v15 |
| ef:activity/change/20260821T1302361922970000/286779 | properties | ef:agent/withhold_ambiguous_mass | ef:flow/b137adef-1a86-488f-88ab-bfd478496a82/v15 | ef:flow/b137adef-1a86-488f-88ab-bfd478496a82/v16 |
| ef:activity/change/20260821T1302361922970000/287851 | altLabel | ef:agent/strip_catalogue_altlabels | ef:flow/b137adef-1a86-488f-88ab-bfd478496a82/v16 | ef:flow/b137adef-1a86-488f-88ab-bfd478496a82/v17 |
| ef:activity/change/20260821T1302361922970000/358647 | concept_associations | ef:agent/carry_associations_onto_flows | ef:flow/b137adef-1a86-488f-88ab-bfd478496a82/v17 | ef:flow/b137adef-1a86-488f-88ab-bfd478496a82/v18 |
| ef:activity/change/20260821T1302361922970000/395369 | types | ef:agent/link_flows_to_their_substance | ef:flow/b137adef-1a86-488f-88ab-bfd478496a82/v18 | ef:flow/b137adef-1a86-488f-88ab-bfd478496a82/v19 |