Flow object JSON
{
"flow_object_id": "fo-a28403e0b591202a",
"prefLabel": [
{
"@value": "(2,3-dichlorophenyl)(oxo)acetonitrile",
"@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": "2,3-Dichloro-α-oxobenzeneacetonitrile",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:77668-42-9",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=77668-42-9"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "2,3-Dichlorobenzoyl cyanide",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:77668-42-9",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=77668-42-9"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "2,3-Dichlorobenzoyl nitrile",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:77668-42-9",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=77668-42-9"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "2-(2,3-Dichlorophenyl)-2-oxoacetonitrile",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:77668-42-9",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=77668-42-9"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Benzeneacetonitrile, 2,3-dichloro-α-oxo-",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:77668-42-9",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=77668-42-9"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C8H3Cl2NO"
],
"attested_by": {
"C8H3Cl2NO": [
"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:2735968"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"N#CC(=O)c1cccc(Cl)c1Cl"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"FIBBFBXFASKAON-UHFFFAOYSA-N"
],
"attested_by": {
"FIBBFBXFASKAON-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:2735968"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"N#CC(=O)c1cccc(Cl)c1Cl"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"rdfs:label": "SMILES",
"@value": [
"N#CC(=O)c1cccc(Cl)c1Cl"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"(2,3-dichlorophenyl)(oxo)acetonitrile"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"N#CC(=O)c1cccc(Cl)c1Cl"
]
}
],
"attested_by": {
"N#CC(=O)c1cccc(Cl)c1Cl": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"rdfs:label": "InChI",
"@value": [
"InChI=1S/C8H3Cl2NO/c9-6-3-1-2-5(8(6)10)7(12)4-11/h1-3H"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"(2,3-dichlorophenyl)(oxo)acetonitrile"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"N#CC(=O)c1cccc(Cl)c1Cl"
]
}
],
"attested_by": {
"InChI=1S/C8H3Cl2NO/c9-6-3-1-2-5(8(6)10)7(12)4-11/h1-3H": [
"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-dichlorophenyl)(oxo)acetonitrile"
],
"provenance": {
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"(2,3-dichlorophenyl)(oxo)acetonitrile"
]
},
"attested_by": {
"(2,3-dichlorophenyl)(oxo)acetonitrile": [
"opsin_iupac"
]
}
},
"https://w3id.org/chemrof/molecular_mass": {
"@id": "https://w3id.org/chemrof/molecular_mass",
"rdfs:label": "Molecular mass",
"@value": [
200.024
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"C1=CC(=C(C(=C1)Cl)Cl)C(=O)C#N"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"N#CC(=O)c1cccc(Cl)c1Cl"
]
}
],
"attested_by": {
"200.024": [
"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": [
198.959169
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"C1=CC(=C(C(=C1)Cl)Cl)C(=O)C#N"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"N#CC(=O)c1cccc(Cl)c1Cl"
]
}
],
"attested_by": {
"198.959169": [
"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=J309.426J",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:2735968;CAS:77668-42-9"
],
"prov:wasDerivedFrom": "pubchem.identifiers[77668-42-9]"
}
},
{
"@id": "https://chem.echa.europa.eu/100.071.568",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:2735968;CAS:77668-42-9"
],
"prov:wasDerivedFrom": "pubchem.identifiers[77668-42-9]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=77668-42-9",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"77668-42-9"
],
"prov:wasDerivedFrom": "cas_numbers"
}
},
{
"@id": "https://comptox.epa.gov/dashboard/DTXSID80228306",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:2735968;CAS:77668-42-9"
],
"prov:wasDerivedFrom": "pubchem.identifiers[77668-42-9]"
}
},
{
"@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/3K95NM9ZHZ",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:2735968;CAS:77668-42-9"
],
"prov:wasDerivedFrom": "pubchem.identifiers[77668-42-9]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/2735968",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:2735968;CAS:77668-42-9"
],
"prov:wasDerivedFrom": "pubchem.by_cas[77668-42-9]"
}
},
{
"@id": "https://www.wikidata.org/wiki/Q72465587",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:2735968;CAS:77668-42-9"
],
"prov:wasDerivedFrom": "pubchem.identifiers[77668-42-9]"
}
}
],
"created_from": {
"resolver": "hybrid_name_cas_v1",
"seed_uuid": "09c8377a-0c6a-40a6-8494-d85b49463d3a",
"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": [
"77668-42-9"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=77668-42-9"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=77668-42-9"
}
],
"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": [
"278-747-9"
],
"rdfs:seeAlso": [
"https://echa.europa.eu/search-for-chemicals?query=278-747-9"
],
"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"
]
}
