Flow object JSON
{
"flow_object_id": "fo-23b75f96da415ee2",
"prefLabel": [
{
"@value": "2-chloro-4-(methylsulfonyl)benzoic 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": "Benzoic acid, 2-chloro-4-(methylsulfonyl)-",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:53250-83-2",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=53250-83-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C8H7ClO4S"
],
"attested_by": {
"C8H7ClO4S": [
"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:735863"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"CTTWSFIIFMWHLQ-UHFFFAOYSA-N"
],
"attested_by": {
"CTTWSFIIFMWHLQ-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:735863"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"rdfs:label": "SMILES",
"@value": [
"CS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"2-chloro-4-(methylsulfonyl)benzoic Acid"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1"
]
}
],
"attested_by": {
"CS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"rdfs:label": "InChI",
"@value": [
"InChI=1S/C8H7ClO4S/c1-14(12,13)5-2-3-6(8(10)11)7(9)4-5/h2-4H,1H3,(H,10,11)"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"2-chloro-4-(methylsulfonyl)benzoic Acid"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1"
]
}
],
"attested_by": {
"InChI=1S/C8H7ClO4S/c1-14(12,13)5-2-3-6(8(10)11)7(9)4-5/h2-4H,1H3,(H,10,11)": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/IUPAC_name": {
"@id": "https://w3id.org/chemrof/IUPAC_name",
"rdfs:label": "IUPAC name",
"@value": [
"2-chloro-4-(methylsulfonyl)benzoic Acid"
],
"provenance": {
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"2-chloro-4-(methylsulfonyl)benzoic Acid"
]
},
"attested_by": {
"2-chloro-4-(methylsulfonyl)benzoic Acid": [
"opsin_iupac"
]
}
},
"https://w3id.org/chemrof/molecular_mass": {
"@id": "https://w3id.org/chemrof/molecular_mass",
"rdfs:label": "Molecular mass",
"@value": [
234.66
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CS(=O)(=O)C1=CC(=C(C=C1)C(=O)O)Cl"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1"
]
}
],
"attested_by": {
"234.66": [
"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": [
233.975357
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CS(=O)(=O)C1=CC(=C(C=C1)C(=O)O)Cl"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1"
]
}
],
"attested_by": {
"233.975357": [
"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=J416.778C",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:735863;CAS:53250-83-2"
],
"prov:wasDerivedFrom": "pubchem.identifiers[53250-83-2]"
}
},
{
"@id": "https://chem.echa.europa.eu/100.100.811",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:735863;CAS:53250-83-2"
],
"prov:wasDerivedFrom": "pubchem.identifiers[53250-83-2]"
}
},
{
"@id": "https://chem.echa.europa.eu/100.158.248",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:735863;CAS:53250-83-2"
],
"prov:wasDerivedFrom": "pubchem.identifiers[53250-83-2]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=53250-83-2",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:735863;CAS:53250-83-2"
],
"prov:wasDerivedFrom": "pubchem.identifiers[53250-83-2]"
}
},
{
"@id": "https://comptox.epa.gov/dashboard/DTXSID10201364",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:735863;CAS:53250-83-2"
],
"prov:wasDerivedFrom": "pubchem.identifiers[53250-83-2]"
}
},
{
"@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/PM45Q33ZR6",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:735863;CAS:53250-83-2"
],
"prov:wasDerivedFrom": "pubchem.identifiers[53250-83-2]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/735863",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:735863;CAS:53250-83-2"
],
"prov:wasDerivedFrom": "pubchem.by_cas[53250-83-2]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=607243",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:735863;CAS:53250-83-2"
],
"prov:wasDerivedFrom": "pubchem.identifiers[53250-83-2]"
}
},
{
"@id": "https://www.wikidata.org/wiki/Q72455278",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:735863;CAS:53250-83-2"
],
"prov:wasDerivedFrom": "pubchem.identifiers[53250-83-2]"
}
}
],
"created_from": {
"resolver": "hybrid_name_cas_v1",
"seed_uuid": "031a4be3-73c8-4236-bf13-f3d8541999f3",
"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": [
"53250-83-2"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=53250-83-2"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=53250-83-2"
}
],
"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": [
"406-520-8"
],
"rdfs:seeAlso": [
"https://echa.europa.eu/search-for-chemicals?query=406-520-8"
],
"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"
]
}
