Flow object JSON
{
"flow_object_id": "fo-d9f274e90d7b2c5f",
"prefLabel": [
{
"@value": "1-isocyanato-2-(4-isocyanatobenzyl)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-Isocyanato-2-[(4-isocyanatophenyl)methyl]benzene",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:5873-54-1",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=5873-54-1"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "2,4′-Diisocyanatodiphenylmethane",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:5873-54-1",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=5873-54-1"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "2,4′-Diphenylmethane diisocyanate",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:5873-54-1",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=5873-54-1"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "2,4′-MDI",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:5873-54-1",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=5873-54-1"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "2,4′-Methylenediphenyl diisocyanate",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:5873-54-1",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=5873-54-1"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Benzene, 1-isocyanato-2-[(4-isocyanatophenyl)methyl]-",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:5873-54-1",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=5873-54-1"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Diphenylmethane-2,4-diisocyanate",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:5873-54-1",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=5873-54-1"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Isocyanic acid, diester with 2,4′-methylenediphenol",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:5873-54-1",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=5873-54-1"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "o-(p-Isocyanatobenzyl)phenyl-isocyanate",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:5873-54-1",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=5873-54-1"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Phenol, 2,4′-methylenedi-, diisocyanate",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:5873-54-1",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=5873-54-1"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C15H10N2O2"
],
"attested_by": {
"C15H10N2O2": [
"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:62593"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"O=C=Nc1ccc(Cc2ccccc2N=C=O)cc1"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"LFSYUSUFCBOHGU-UHFFFAOYSA-N"
],
"attested_by": {
"LFSYUSUFCBOHGU-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:62593"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"O=C=Nc1ccc(Cc2ccccc2N=C=O)cc1"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"rdfs:label": "SMILES",
"@value": [
"O=C=Nc1ccc(Cc2ccccc2N=C=O)cc1"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"1-isocyanato-2-(4-isocyanatobenzyl)benzene"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"O=C=Nc1ccc(Cc2ccccc2N=C=O)cc1"
]
}
],
"attested_by": {
"O=C=Nc1ccc(Cc2ccccc2N=C=O)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/C15H10N2O2/c18-10-16-14-7-5-12(6-8-14)9-13-3-1-2-4-15(13)17-11-19/h1-8H,9H2"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"1-isocyanato-2-(4-isocyanatobenzyl)benzene"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"O=C=Nc1ccc(Cc2ccccc2N=C=O)cc1"
]
}
],
"attested_by": {
"InChI=1S/C15H10N2O2/c18-10-16-14-7-5-12(6-8-14)9-13-3-1-2-4-15(13)17-11-19/h1-8H,9H2": [
"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-2-(4-isocyanatobenzyl)benzene"
],
"provenance": {
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"1-isocyanato-2-(4-isocyanatobenzyl)benzene"
]
},
"attested_by": {
"1-isocyanato-2-(4-isocyanatobenzyl)benzene": [
"opsin_iupac"
]
}
},
"https://w3id.org/chemrof/molecular_mass": {
"@id": "https://w3id.org/chemrof/molecular_mass",
"rdfs:label": "Molecular mass",
"@value": [
250.257
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"C1=CC=C(C(=C1)CC2=CC=C(C=C2)N=C=O)N=C=O"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"O=C=Nc1ccc(Cc2ccccc2N=C=O)cc1"
]
}
],
"attested_by": {
"250.257": [
"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": [
250.074228
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"C1=CC=C(C(=C1)CC2=CC=C(C=C2)N=C=O)N=C=O"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"O=C=Nc1ccc(Cc2ccccc2N=C=O)cc1"
]
}
],
"attested_by": {
"250.074228": [
"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=J218.114B",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:62593;CAS:5873-54-1"
],
"prov:wasDerivedFrom": "pubchem.identifiers[5873-54-1]"
}
},
{
"@id": "https://chem.echa.europa.eu/100.025.031",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:62593;CAS:5873-54-1"
],
"prov:wasDerivedFrom": "pubchem.identifiers[5873-54-1]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=5873-54-1",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"5873-54-1"
],
"prov:wasDerivedFrom": "cas_numbers"
}
},
{
"@id": "https://comptox.epa.gov/dashboard/DTXSID9027607",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:62593;CAS:5873-54-1"
],
"prov:wasDerivedFrom": "pubchem.identifiers[5873-54-1]"
}
},
{
"@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/YVQ6NX5H3Y",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:62593;CAS:5873-54-1"
],
"prov:wasDerivedFrom": "pubchem.identifiers[5873-54-1]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/62593",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:62593;CAS:5873-54-1"
],
"prov:wasDerivedFrom": "pubchem.by_cas[5873-54-1]"
}
},
{
"@id": "https://www.wikidata.org/wiki/Q27294734",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:62593;CAS:5873-54-1"
],
"prov:wasDerivedFrom": "pubchem.identifiers[5873-54-1]"
}
}
],
"created_from": {
"resolver": "hybrid_name_cas_v1",
"seed_uuid": "08fb92cc-aced-48fe-9a37-96f0c3e10a60",
"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": [
"5873-54-1"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=5873-54-1"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=5873-54-1"
}
],
"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": [
"227-534-9"
],
"rdfs:seeAlso": [
"https://echa.europa.eu/search-for-chemicals?query=227-534-9"
],
"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"
]
}
