Flow object JSON
{
"flow_object_id": "fo-b0933cf5ae5c28a4",
"prefLabel": [
{
"@value": "1-isocyanato-3-(trifluoromethyl)benzene",
"@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-(Trifluoromethyl)-3-[isocyanato]benzene",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:329-01-1",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=329-01-1"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "3-(Trifluoromethyl)phenyl isocyanate",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:329-01-1",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=329-01-1"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Benzene, 1-isocyanato-3-(trifluoromethyl)-",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:329-01-1",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=329-01-1"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Isocyanic acid, α,α,α-trifluoro-m-tolyl ester",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:329-01-1",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=329-01-1"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "m-(Trifluoromethyl)phenyl isocyanate",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:329-01-1",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=329-01-1"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "α,α,α-Trifluoro-3-tolyl isocyanate",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:329-01-1",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=329-01-1"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "α,α,α-Trifluoro-m-tolyl isocyanate",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:329-01-1",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=329-01-1"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C8H4F3NO"
],
"attested_by": {
"C8H4F3NO": [
"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:9483"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"O=C=Nc1cccc(C(F)(F)F)c1"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"SXJYSIBLFGQAND-UHFFFAOYSA-N"
],
"attested_by": {
"SXJYSIBLFGQAND-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:9483"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"O=C=Nc1cccc(C(F)(F)F)c1"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"rdfs:label": "SMILES",
"@value": [
"O=C=Nc1cccc(C(F)(F)F)c1"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"1-isocyanato-3-(trifluoromethyl)benzene"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"O=C=Nc1cccc(C(F)(F)F)c1"
]
}
],
"attested_by": {
"O=C=Nc1cccc(C(F)(F)F)c1": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"rdfs:label": "InChI",
"@value": [
"InChI=1S/C8H4F3NO/c9-8(10,11)6-2-1-3-7(4-6)12-5-13/h1-4H"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"1-isocyanato-3-(trifluoromethyl)benzene"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"O=C=Nc1cccc(C(F)(F)F)c1"
]
}
],
"attested_by": {
"InChI=1S/C8H4F3NO/c9-8(10,11)6-2-1-3-7(4-6)12-5-13/h1-4H": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/IUPAC_name": {
"@id": "https://w3id.org/chemrof/IUPAC_name",
"rdfs:label": "IUPAC name",
"@value": [
"1-isocyanato-3-(trifluoromethyl)benzene"
],
"provenance": {
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"1-isocyanato-3-(trifluoromethyl)benzene"
]
},
"attested_by": {
"1-isocyanato-3-(trifluoromethyl)benzene": [
"opsin_iupac"
]
}
},
"https://w3id.org/chemrof/molecular_mass": {
"@id": "https://w3id.org/chemrof/molecular_mass",
"rdfs:label": "Molecular mass",
"@value": [
187.12
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"C1=CC(=CC(=C1)N=C=O)C(F)(F)F"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"O=C=Nc1cccc(C(F)(F)F)c1"
]
}
],
"attested_by": {
"187.12": [
"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": [
187.024498
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"C1=CC(=CC(=C1)N=C=O)C(F)(F)F"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"O=C=Nc1cccc(C(F)(F)F)c1"
]
}
],
"attested_by": {
"187.024498": [
"rdkit_post_consensus",
"rdkit_pre_consensus"
]
},
"http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
}
},
"references": [
{
"@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J29I",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:9483;CAS:329-01-1"
],
"prov:wasDerivedFrom": "pubchem.identifiers[329-01-1]"
}
},
{
"@id": "https://chem.echa.europa.eu/100.005.766",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:9483;CAS:329-01-1"
],
"prov:wasDerivedFrom": "pubchem.identifiers[329-01-1]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=329-01-1",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:9483;CAS:329-01-1"
],
"prov:wasDerivedFrom": "pubchem.identifiers[329-01-1]"
}
},
{
"@id": "https://comptox.epa.gov/dashboard/DTXSID0027143",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:9483;CAS:329-01-1"
],
"prov:wasDerivedFrom": "pubchem.identifiers[329-01-1]"
}
},
{
"@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/QPS7LLZ6XM",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:9483;CAS:329-01-1"
],
"prov:wasDerivedFrom": "pubchem.identifiers[329-01-1]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/9483",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:9483;CAS:329-01-1"
],
"prov:wasDerivedFrom": "pubchem.by_cas[329-01-1]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/erg/#2285",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:9483;CAS:329-01-1"
],
"prov:wasDerivedFrom": "pubchem.identifiers[329-01-1]"
}
},
{
"@id": "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1240831",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:9483;CAS:329-01-1"
],
"prov:wasDerivedFrom": "pubchem.identifiers[329-01-1]"
}
},
{
"@id": "https://www.wikidata.org/wiki/Q27287440",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:9483;CAS:329-01-1"
],
"prov:wasDerivedFrom": "pubchem.identifiers[329-01-1]"
}
}
],
"created_from": {
"resolver": "hybrid_name_cas_v1",
"seed_uuid": "202bbdb2-a875-45b8-a2e0-efbb6093bc31",
"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": [
"329-01-1"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=329-01-1"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=329-01-1"
}
],
"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": [
"206-341-3"
],
"rdfs:seeAlso": [
"https://echa.europa.eu/search-for-chemicals?query=206-341-3"
],
"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"
]
}
