Flow object JSON
{
"flow_object_id": "fo-8ae1ee23d10f57fa",
"prefLabel": [
{
"@value": "3-(methoxycarbonyl)-5-nitrobenzoic Acid",
"@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": "1,3-Benzenedicarboxylic acid, 5-nitro-, 1-methyl ester",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:1955-46-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=1955-46-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "1,3-Benzenedicarboxylic acid, 5-nitro-, monomethyl ester",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:1955-46-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=1955-46-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "1-Methyl 5-nitro-1,3-benzenedicarboxylate",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:1955-46-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=1955-46-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "3-Carbomethoxy-5-nitrobenzoic acid",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:1955-46-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=1955-46-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "3-Methoxycarbonyl-5-nitrobenzoic acid",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:1955-46-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=1955-46-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "3-Nitro-5-(methoxycarbonyl)benzoic acid",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:1955-46-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=1955-46-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "5-Nitro-1,3-benzenedicarboxylic acid methyl ester",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:1955-46-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=1955-46-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "5-Nitro-1,3-benzenedicarboxylic acid monomethyl ester",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:1955-46-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=1955-46-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "5-Nitro-3-(carbomethoxy)benzoic acid",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:1955-46-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=1955-46-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "5-Nitroisophthalic acid methyl ester",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:1955-46-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=1955-46-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "5-Nitroisophthalic acid monomethyl ester",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:1955-46-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=1955-46-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Isophthalic acid, 5-nitro-, methyl ester",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:1955-46-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=1955-46-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Isophthalic acid, 5-nitro-, monomethyl ester",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:1955-46-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=1955-46-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Methyl 3-carboxy-5-nitrobenzoate",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:1955-46-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=1955-46-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Methyl hydrogen 5-nitroisophthalate",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:1955-46-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=1955-46-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Monomethyl 5-nitroisophthalate",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:1955-46-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=1955-46-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C9H7NO6"
],
"attested_by": {
"C9H7NO6": [
"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:74776"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"COC(=O)C1=CC(=CC(=C1)C(=O)O)[N+](=O)[O-]"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"ZCRNIIJXDRYWDU-UHFFFAOYSA-N"
],
"attested_by": {
"ZCRNIIJXDRYWDU-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:74776"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"COC(=O)C1=CC(=CC(=C1)C(=O)O)[N+](=O)[O-]"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"@value": [
"COC(=O)C1=CC(=CC(=C1)C(=O)O)[N+](=O)[O-]"
],
"attested_by": {
"COC(=O)C1=CC(=CC(=C1)C(=O)O)[N+](=O)[O-]": [
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "SMILES",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:74776"
],
"prov:wasDerivedFrom": "pubchem.props.SMILES"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"COC(=O)C1=CC(=CC(=C1)C(=O)O)[N+](=O)[O-]"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"@value": [
"InChI=1S/C9H7NO6/c1-16-9(13)6-2-5(8(11)12)3-7(4-6)10(14)15/h2-4H,1H3,(H,11,12)"
],
"attested_by": {
"InChI=1S/C9H7NO6/c1-16-9(13)6-2-5(8(11)12)3-7(4-6)10(14)15/h2-4H,1H3,(H,11,12)": [
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "InChI",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:74776"
],
"prov:wasDerivedFrom": "pubchem.props.InChI"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"COC(=O)C1=CC(=CC(=C1)C(=O)O)[N+](=O)[O-]"
]
}
]
},
"https://w3id.org/chemrof/IUPAC_name": {
"@id": "https://w3id.org/chemrof/IUPAC_name",
"@value": [
"3-carbomethoxy-5-nitro-benzoic acid",
"3-methoxycarbonyl-5-nitro-benzoic acid",
"3-methoxycarbonyl-5-nitrobenzoic acid"
],
"attested_by": {
"3-carbomethoxy-5-nitro-benzoic acid": [
"enrich_references.pubchem_semantic"
],
"3-methoxycarbonyl-5-nitro-benzoic acid": [
"enrich_references.pubchem_semantic"
],
"3-methoxycarbonyl-5-nitrobenzoic acid": [
"enrich_references.pubchem_semantic"
]
},
"rdfs:label": "IUPAC name",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:74776"
],
"prov:wasDerivedFrom": "pubchem.identifiers.IUPAC Name"
}
},
"https://w3id.org/chemrof/molecular_mass": {
"@id": "https://w3id.org/chemrof/molecular_mass",
"rdfs:label": "Molecular mass",
"@value": [
225.156
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"COC(=O)C1=CC(=CC(=C1)C(=O)O)[N+](=O)[O-]"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"COC(=O)C1=CC(=CC(=C1)C(=O)O)[N+](=O)[O-]"
]
}
],
"attested_by": {
"225.156": [
"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": [
225.027337
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"COC(=O)C1=CC(=CC(=C1)C(=O)O)[N+](=O)[O-]"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"COC(=O)C1=CC(=CC(=C1)C(=O)O)[N+](=O)[O-]"
]
}
],
"attested_by": {
"225.027337": [
"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=J199.778E",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:74776;CAS:1955-46-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[1955-46-0]"
}
},
{
"@id": "https://chem.echa.europa.eu/100.016.176",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:74776;CAS:1955-46-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[1955-46-0]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=1955-46-0",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:74776;CAS:1955-46-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[1955-46-0]"
}
},
{
"@id": "https://comptox.epa.gov/dashboard/DTXSID50883784",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:74776;CAS:1955-46-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[1955-46-0]"
}
},
{
"@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/V8UVV7P68X",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:74776;CAS:1955-46-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[1955-46-0]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/74776",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:74776;CAS:1955-46-0"
],
"prov:wasDerivedFrom": "pubchem.by_cas[1955-46-0]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=019418",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:74776;CAS:1955-46-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[1955-46-0]"
}
},
{
"@id": "https://www.wikidata.org/wiki/Q72493616",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:74776;CAS:1955-46-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[1955-46-0]"
}
}
],
"created_from": {
"resolver": "hybrid_name_cas_v1",
"seed_uuid": "0d0ca7d9-111c-46a8-88c1-c5de31800233",
"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": [
"1955-46-0"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=1955-46-0"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=1955-46-0"
}
],
"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": [
"217-793-6"
],
"rdfs:seeAlso": [
"https://echa.europa.eu/search-for-chemicals?query=217-793-6"
],
"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"
]
}