Flow object JSON
{
"flow_object_id": "fo-49afdaaa45bad978",
"prefLabel": [
{
"@value": "2,2-dimethylpropan-1-ol, Tribromo Derivative",
"@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": "1-Propanol, 2,2-dimethyl-, tribromo deriv.",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:36483-57-5",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=36483-57-5"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Tribromoneopentyl alcohol",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:36483-57-5",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=36483-57-5"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C5H9Br3O"
],
"attested_by": {
"C5H9Br3O": [
"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:15206"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(C)(CBr)C(O)(Br)Br"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"HFRIZVDRQKQDRM-UHFFFAOYSA-N",
"QEJPOEGPNIVDMK-UHFFFAOYSA-N"
],
"attested_by": {
"QEJPOEGPNIVDMK-UHFFFAOYSA-N": [
"enrich_references.pubchem_semantic"
],
"HFRIZVDRQKQDRM-UHFFFAOYSA-N": [
"rdkit_post_consensus"
]
},
"rdfs:label": "InChIKey",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:15206"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(C)(CBr)C(O)(Br)Br"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"rdfs:label": "SMILES",
"@value": [
"CC(C)(CBr)C(O)(Br)Br"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"Tribromoneopentyl alcohol"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(C)(CBr)C(O)(Br)Br"
]
}
],
"attested_by": {
"CC(C)(CBr)C(O)(Br)Br": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"rdfs:label": "InChI",
"@value": [
"InChI=1S/C5H9Br3O/c1-4(2,3-6)5(7,8)9/h9H,3H2,1-2H3"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"Tribromoneopentyl alcohol"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(C)(CBr)C(O)(Br)Br"
]
}
],
"attested_by": {
"InChI=1S/C5H9Br3O/c1-4(2,3-6)5(7,8)9/h9H,3H2,1-2H3": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/IUPAC_name": {
"@id": "https://w3id.org/chemrof/IUPAC_name",
"rdfs:label": "IUPAC name",
"@value": [
"Tribromoneopentyl alcohol"
],
"provenance": {
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"Tribromoneopentyl alcohol"
]
},
"attested_by": {
"Tribromoneopentyl alcohol": [
"opsin_iupac"
]
}
}
},
"references": [
{
"@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J111.581B",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:15206;CAS:36483-57-5"
],
"prov:wasDerivedFrom": "pubchem.identifiers[36483-57-5]"
}
},
{
"@id": "https://chem.echa.europa.eu/100.151.139",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:15206;CAS:36483-57-5"
],
"prov:wasDerivedFrom": "pubchem.identifiers[36483-57-5]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=36483-57-5",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:15206;CAS:36483-57-5"
],
"prov:wasDerivedFrom": "pubchem.identifiers[36483-57-5]"
}
},
{
"@id": "https://comptox.epa.gov/dashboard/DTXSID9024641",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:15206;CAS:36483-57-5"
],
"prov:wasDerivedFrom": "pubchem.identifiers[36483-57-5]"
}
},
{
"@id": "https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=20521",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:15206;CAS:36483-57-5"
],
"prov:wasDerivedFrom": "pubchem.identifiers[36483-57-5]"
}
},
{
"@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/8HZ2FQ3KUC",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:15206;CAS:36483-57-5"
],
"prov:wasDerivedFrom": "pubchem.identifiers[36483-57-5]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/15206",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:15206;CAS:36483-57-5"
],
"prov:wasDerivedFrom": "pubchem.by_cas[36483-57-5]"
}
},
{
"@id": "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1497987",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:15206;CAS:36483-57-5"
],
"prov:wasDerivedFrom": "pubchem.identifiers[36483-57-5]"
}
},
{
"@id": "https://www.wikidata.org/wiki/Q72452018",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:15206;CAS:36483-57-5"
],
"prov:wasDerivedFrom": "pubchem.identifiers[36483-57-5]"
}
}
],
"created_from": {
"resolver": "hybrid_name_cas_v1",
"seed_uuid": "1b56cda1-07c0-4292-a1b5-4e1dd049aab9",
"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": [
"36483-57-5"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=36483-57-5"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=36483-57-5"
}
],
"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": [
"253-057-0"
],
"rdfs:seeAlso": [
"https://echa.europa.eu/search-for-chemicals?query=253-057-0"
],
"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"
]
}