Flow object JSON
{
"flow_object_id": "fo-2efc932d36c75c85",
"prefLabel": [
{
"@value": "2-(ethyloxy)ethyl {[4-(2,6-dioxo-7-phenyl-2,6-dihydrofuro[2,3-f][1]benzofuran-3-yl)phenyl]oxy}acetate",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "bootstrap_labels",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "legacy name field"
}
}
],
"altLabel": [
{
"@value": "Acetic acid, [4-(2,6-dihydro-2,6-dioxo-7-phenylbenzo[1,2-b:4,5-b′]difuran-3-yl)phenoxy]-, 2-ethoxyethyl ester",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:126877-05-2",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=126877-05-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Benzo[1,2-b:4,5-b′]difuran, acetic acid deriv.",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:126877-05-2",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=126877-05-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C28H22O8"
],
"attested_by": {
"C28H22O8": [
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "Molecular formula",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:15333360"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCOCCOC(=O)COc1ccc(C2=c3cc4c(cc3OC2=O)=C(c2ccccc2)C(=O)O4)cc1"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"QGKOHCNUOUEHPK-UHFFFAOYSA-N"
],
"attested_by": {
"QGKOHCNUOUEHPK-UHFFFAOYSA-N": [
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "InChIKey",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:15333360"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCOCCOC(=O)COc1ccc(C2=c3cc4c(cc3OC2=O)=C(c2ccccc2)C(=O)O4)cc1"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"rdfs:label": "SMILES",
"@value": [
"CCOCCOC(=O)COc1ccc(C2=c3cc4c(cc3OC2=O)=C(c2ccccc2)C(=O)O4)cc1"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"2-(ethyloxy)ethyl {[4-(2,6-dioxo-7-phenyl-2,6-dihydrofuro[2,3-f][1]benzofuran-3-yl)phenyl]oxy}acetate"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCOCCOC(=O)COc1ccc(C2=c3cc4c(cc3OC2=O)=C(c2ccccc2)C(=O)O4)cc1"
]
}
],
"attested_by": {
"CCOCCOC(=O)COc1ccc(C2=c3cc4c(cc3OC2=O)=C(c2ccccc2)C(=O)O4)cc1": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"rdfs:label": "InChI",
"@value": [
"InChI=1S/C28H22O8/c1-2-32-12-13-33-24(29)16-34-19-10-8-18(9-11-19)26-21-15-22-20(14-23(21)36-28(26)31)25(27(30)35-22)17-6-4-3-5-7-17/h3-11,14-15H,2,12-13,16H2,1H3"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"2-(ethyloxy)ethyl {[4-(2,6-dioxo-7-phenyl-2,6-dihydrofuro[2,3-f][1]benzofuran-3-yl)phenyl]oxy}acetate"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCOCCOC(=O)COc1ccc(C2=c3cc4c(cc3OC2=O)=C(c2ccccc2)C(=O)O4)cc1"
]
}
],
"attested_by": {
"InChI=1S/C28H22O8/c1-2-32-12-13-33-24(29)16-34-19-10-8-18(9-11-19)26-21-15-22-20(14-23(21)36-28(26)31)25(27(30)35-22)17-6-4-3-5-7-17/h3-11,14-15H,2,12-13,16H2,1H3": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/IUPAC_name": {
"@id": "https://w3id.org/chemrof/IUPAC_name",
"rdfs:label": "IUPAC name",
"@value": [
"2-(ethyloxy)ethyl {[4-(2,6-dioxo-7-phenyl-2,6-dihydrofuro[2,3-f][1]benzofuran-3-yl)phenyl]oxy}acetate"
],
"provenance": {
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"2-(ethyloxy)ethyl {[4-(2,6-dioxo-7-phenyl-2,6-dihydrofuro[2,3-f][1]benzofuran-3-yl)phenyl]oxy}acetate"
]
},
"attested_by": {
"2-(ethyloxy)ethyl {[4-(2,6-dioxo-7-phenyl-2,6-dihydrofuro[2,3-f][1]benzofuran-3-yl)phenyl]oxy}acetate": [
"opsin_iupac"
]
}
},
"https://w3id.org/chemrof/molecular_mass": {
"@id": "https://w3id.org/chemrof/molecular_mass",
"rdfs:label": "Molecular mass",
"@value": [
486.476
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCOCCOC(=O)COC1=CC=C(C=C1)C2=C3C=C4C(=C(C(=O)O4)C5=CC=CC=C5)C=C3OC2=O"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCOCCOC(=O)COc1ccc(C2=c3cc4c(cc3OC2=O)=C(c2ccccc2)C(=O)O4)cc1"
]
}
],
"attested_by": {
"486.476": [
"rdkit_post_consensus",
"rdkit_pre_consensus"
]
},
"http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
},
"https://w3id.org/chemrof/monoisotopic_mass": {
"@id": "https://w3id.org/chemrof/monoisotopic_mass",
"rdfs:label": "Monoisotopic mass",
"@value": [
486.131468
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCOCCOC(=O)COC1=CC=C(C=C1)C2=C3C=C4C(=C(C(=O)O4)C5=CC=CC=C5)C=C3OC2=O"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCOCCOC(=O)COc1ccc(C2=c3cc4c(cc3OC2=O)=C(c2ccccc2)C(=O)O4)cc1"
]
}
],
"attested_by": {
"486.131468": [
"rdkit_post_consensus",
"rdkit_pre_consensus"
]
},
"http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
}
},
"references": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=126877-05-2",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:15333360;CAS:126877-05-2"
],
"prov:wasDerivedFrom": "pubchem.identifiers[126877-05-2]"
}
},
{
"@id": "https://comptox.epa.gov/dashboard/DTXSID101108977",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:15333360;CAS:126877-05-2"
],
"prov:wasDerivedFrom": "pubchem.identifiers[126877-05-2]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/15333360",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:15333360;CAS:126877-05-2"
],
"prov:wasDerivedFrom": "pubchem.by_cas[126877-05-2]"
}
},
{
"@id": "https://www.wikidata.org/wiki/Q126604426",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:15333360;CAS:126877-05-2"
],
"prov:wasDerivedFrom": "pubchem.identifiers[126877-05-2]"
}
}
],
"created_from": {
"resolver": "hybrid_name_cas_v1",
"seed_uuid": "06bf51b6-3c81-453a-a272-384ea68e405e",
"seed_source": "EF 3.1",
"semantic_typing": {
"rule": "neutral_molecule",
"reason": "",
"types": [
"https://w3id.org/chemrof/NeutralMolecule"
],
"provenance": {
"prov:wasGeneratedBy": "semantic_typing.classify",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
}
}
},
"classifications": {
"http://semanticscience.org/resource/CHEMINF_000446": {
"@value": [
"126877-05-2"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=126877-05-2"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=126877-05-2"
}
],
"provenance": {
"prov:wasGeneratedBy": "hybrid_name_cas_v1",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "cas_numbers"
}
},
"http://semanticscience.org/resource/CHEMINF_000447": {
"@value": [
"403-960-2"
],
"rdfs:seeAlso": [
"https://echa.europa.eu/search-for-chemicals?query=403-960-2"
],
"provenance": {
"prov:wasGeneratedBy": "hybrid_name_cas_v1",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "ec_numbers"
}
}
},
"origin_qualifier": null,
"parent_flow_object_id": null,
"parent_intervention_id": null,
"@type": [
"https://w3id.org/chemrof/NeutralMolecule"
]
}