Flow object JSON
{
"flow_object_id": "fo-6875e1fa05db9e7e",
"prefLabel": [
{
"@value": "2,3-dibromo-1,1,1-trifluoropropane",
"@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": "1,2-Dibromo-3,3,3-trifluoropropane",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:431-21-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=431-21-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Propane, 2,3-dibromo-1,1,1-trifluoro-",
"@language": "en",
"@lang": "en",
"provenance": {
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"CAS:431-21-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=431-21-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C3H3Br2F3"
],
"attested_by": {
"C3H3Br2F3": [
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "Molecular formula",
"provenance": [
{
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"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:2736806"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"FC(F)(F)C(Br)CBr"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"XFOCTDPLVDZSGA-UHFFFAOYSA-N"
],
"attested_by": {
"XFOCTDPLVDZSGA-UHFFFAOYSA-N": [
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"rdkit_post_consensus"
]
},
"rdfs:label": "InChIKey",
"provenance": [
{
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"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:2736806"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"FC(F)(F)C(Br)CBr"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"rdfs:label": "SMILES",
"@value": [
"FC(F)(F)C(Br)CBr"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"2,3-dibromo-1,1,1-trifluoropropane"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"FC(F)(F)C(Br)CBr"
]
}
],
"attested_by": {
"FC(F)(F)C(Br)CBr": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"rdfs:label": "InChI",
"@value": [
"InChI=1S/C3H3Br2F3/c4-1-2(5)3(6,7)8/h2H,1H2"
],
"provenance": [
{
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"prov:hadPrimarySource": [
"2,3-dibromo-1,1,1-trifluoropropane"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"FC(F)(F)C(Br)CBr"
]
}
],
"attested_by": {
"InChI=1S/C3H3Br2F3/c4-1-2(5)3(6,7)8/h2H,1H2": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/IUPAC_name": {
"@id": "https://w3id.org/chemrof/IUPAC_name",
"rdfs:label": "IUPAC name",
"@value": [
"2,3-dibromo-1,1,1-trifluoropropane"
],
"provenance": {
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"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"2,3-dibromo-1,1,1-trifluoropropane"
]
},
"attested_by": {
"2,3-dibromo-1,1,1-trifluoropropane": [
"opsin_iupac"
]
}
},
"https://w3id.org/chemrof/molecular_mass": {
"@id": "https://w3id.org/chemrof/molecular_mass",
"rdfs:label": "Molecular mass",
"@value": [
255.859
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"C(C(C(F)(F)F)Br)Br"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"FC(F)(F)C(Br)CBr"
]
}
],
"attested_by": {
"255.859": [
"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": [
253.855359
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"C(C(C(F)(F)F)Br)Br"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"FC(F)(F)C(Br)CBr"
]
}
],
"attested_by": {
"253.855359": [
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"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=J50.738E",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:2736806;CAS:431-21-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[431-21-0]"
}
},
{
"@id": "https://chem.echa.europa.eu/100.159.276",
"provenance": {
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"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:2736806;CAS:431-21-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[431-21-0]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=431-21-0",
"provenance": {
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"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
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],
"prov:wasDerivedFrom": "pubchem.identifiers[431-21-0]"
}
},
{
"@id": "https://comptox.epa.gov/dashboard/DTXSID40861930",
"provenance": {
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"prov:wasAttributedTo": "consensus-flow-list",
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],
"prov:wasDerivedFrom": "pubchem.identifiers[431-21-0]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/2736806",
"provenance": {
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"prov:hadPrimarySource": [
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],
"prov:wasDerivedFrom": "pubchem.by_cas[431-21-0]"
}
},
{
"@id": "https://www.wikidata.org/wiki/Q72465220",
"provenance": {
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"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
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],
"prov:wasDerivedFrom": "pubchem.identifiers[431-21-0]"
}
}
],
"created_from": {
"resolver": "hybrid_name_cas_v1",
"seed_uuid": "0d79778e-6556-11dd-ad8b-0800200c9a66",
"seed_source": "EF 3.1",
"semantic_typing": {
"rule": "neutral_molecule",
"reason": "",
"types": [
"https://w3id.org/chemrof/NeutralMolecule"
],
"provenance": {
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"prov:wasAttributedTo": "consensus-flow-list",
"prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
}
}
},
"classifications": {
"http://semanticscience.org/resource/CHEMINF_000446": {
"@value": [
"431-21-0"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=431-21-0"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
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}
],
"provenance": {
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],
"prov:wasDerivedFrom": "cas_numbers"
}
}
},
"origin_qualifier": null,
"parent_flow_object_id": null,
"parent_intervention_id": null,
"@type": [
"https://w3id.org/chemrof/NeutralMolecule"
]
}
