Flow object JSON
{
"flow_object_id": "fo-e0da9fd6a2fab97f",
"prefLabel": [
{
"@value": "Nitroso-n-methyl-n-(2-phenylethyl)amine",
"@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": "Benzeneethanamine, N-methyl-N-nitroso-",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:13256-11-6",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=13256-11-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Methylphenylethylnitrosamine",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:13256-11-6",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=13256-11-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "N-Methyl-N-nitrosobenzeneethanamine",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:13256-11-6",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=13256-11-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "N-Nitroso-N-methyl-2-phenylethylamine",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:13256-11-6",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=13256-11-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Phenethylamine, N-methyl-N-nitroso-",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:13256-11-6",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=13256-11-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C9H12N2O"
],
"attested_by": {
"C9H12N2O": [
"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:83271"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CN(CCc1ccccc1)N=O"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"AVESHLVLHJKUKQ-UHFFFAOYSA-N"
],
"attested_by": {
"AVESHLVLHJKUKQ-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:83271"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CN(CCc1ccccc1)N=O"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"rdfs:label": "SMILES",
"@value": [
"CN(CCc1ccccc1)N=O"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"N-Methyl-N-nitrosobenzeneethanamine"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CN(CCc1ccccc1)N=O"
]
}
],
"attested_by": {
"CN(CCc1ccccc1)N=O": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"rdfs:label": "InChI",
"@value": [
"InChI=1S/C9H12N2O/c1-11(10-12)8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"N-Methyl-N-nitrosobenzeneethanamine"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CN(CCc1ccccc1)N=O"
]
}
],
"attested_by": {
"InChI=1S/C9H12N2O/c1-11(10-12)8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/IUPAC_name": {
"@id": "https://w3id.org/chemrof/IUPAC_name",
"rdfs:label": "IUPAC name",
"@value": [
"N-Methyl-N-nitrosobenzeneethanamine"
],
"provenance": {
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"N-Methyl-N-nitrosobenzeneethanamine"
]
},
"attested_by": {
"N-Methyl-N-nitrosobenzeneethanamine": [
"opsin_iupac"
]
}
},
"https://w3id.org/chemrof/molecular_mass": {
"@id": "https://w3id.org/chemrof/molecular_mass",
"rdfs:label": "Molecular mass",
"@value": [
164.208
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CN(CCC1=CC=CC=C1)N=O"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CN(CCc1ccccc1)N=O"
]
}
],
"attested_by": {
"164.208": [
"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": [
164.094963
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CN(CCC1=CC=CC=C1)N=O"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CN(CCc1ccccc1)N=O"
]
}
],
"attested_by": {
"164.094963": [
"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=J34.549K",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:83271;CAS:13256-11-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[13256-11-6]"
}
},
{
"@id": "https://chem.echa.europa.eu/100.302.012",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:83271;CAS:13256-11-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[13256-11-6]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=13256-11-6",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:83271;CAS:13256-11-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[13256-11-6]"
}
},
{
"@id": "https://comptox.epa.gov/dashboard/DTXSID9021003",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:83271;CAS:13256-11-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[13256-11-6]"
}
},
{
"@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/DYK7894FDF",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:83271;CAS:13256-11-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[13256-11-6]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/83271",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:83271;CAS:13256-11-6"
],
"prov:wasDerivedFrom": "pubchem.by_cas[13256-11-6]"
}
},
{
"@id": "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL349620",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:83271;CAS:13256-11-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[13256-11-6]"
}
},
{
"@id": "https://www.wikidata.org/wiki/Q81983678",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:83271;CAS:13256-11-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[13256-11-6]"
}
}
],
"created_from": {
"resolver": "hybrid_name_cas_v1",
"seed_uuid": "08a91e70-3ddc-11dd-9afc-0050c2490048",
"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": [
"13256-11-6"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=13256-11-6"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=13256-11-6"
}
],
"provenance": {
"prov:wasGeneratedBy": "hybrid_name_cas_v1",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "cas_numbers"
}
}
},
"origin_qualifier": null,
"parent_flow_object_id": null,
"parent_intervention_id": null,
"@type": [
"https://w3id.org/chemrof/NeutralMolecule"
]
}
