5-nitroquinoline

← Back to consensus flows

UUID de2340c6-e1a9-4fe1-b684-e49e8d11f070

Flow Object ID fo-f71e288346152085

Source EF 3.1

Context Environmental → Water → Ocean

CAS Numbers 607-34-1

EC Numbers 210-134-3

prefLabel

Language	Value	Provenance
`en`	`5-nitroquinoline`

altLabel ⓘ

Language	Value	Provenance
`en`	`5-(Hydroxyl[<em>oxido</em>]amino)quinoline`
`en`	`NSC 65583`
`en`	`Quinoline, 5-nitro-`

References

Shared Properties

Predicate	Value
InChIKey	`NDDZXHOCOKCNBM-UHFFFAOYSA-N, OTAGNRCLVBQOQE-UHFFFAOYSA-N`
InChI	`InChI=1S/C15H27NO4/c1-11(2)15(12(17)19-6)8-7-9-16(10-15)13(18)20-14(3,4)5/h11H,7-10H2,1-6H3, InChI=1S/C9H6N2O2/c12-11(13)9-5-1-4-8-7(9)3-2-6-10-8/h1-6H`
IUPAC name	`1-O-tert-butyl 3-O-methyl 3-propan-2-ylpiperidine-1,3-dicarboxylate, 3-isopropylpiperidine-1,3-dicarboxylic acid O1-tert-butyl ester O3-methyl ester, 3-propan-2-ylpiperidine-1,3-dicarboxylic acid O1-tert-butyl ester O3-methyl ester, 5-nitroquinoline, O1-tert-butyl O3-methyl 3-isopropylpiperidine-1,3-dicarboxylate, O1-tert-butyl O3-methyl 3-propan-2-ylpiperidine-1,3-dicarboxylate`
Molecular formula	`C15H27NO4, C9H6N2O2`
SMILES	`C1=CC2=C(C=CC=N2)C(=C1)[N+](=O)[O-], CC(C)C1(CCCN(C1)C(=O)OC(C)(C)C)C(=O)OC`

Source List References

List	Version	Source Flow UUID	Source Flow Name
EF	3.1	`de2340c6-e1a9-4fe1-b684-e49e8d11f070`	5-nitroquinoline

Concept Associations

Source List	Source Flow	Source Context	Unit	Match Type	Conversion	Provenance
EF 3.1	5-nitroquinoline	Emissions/Emissions to water/Emissions to sea water	kg	`exactMatch`	—

Consolidated Field Provenance

0 total PROV activity record(s) for this flow.

Field	Change Count	Latest Time	Transformers	Latest Comment
`altLabel`	1	`—`	consensus_match	group_key=5-nitroquinoline\|\|dimension=Environmental > media=Air > strata=Unknown; cas=607-34-1; added Common Chemistry CAS names as altLabel: 5-(Hydroxyl[<em>oxido</em>]amino)quinoline, NSC 65583, Quinoline, 5-nitro-; object_uuid=fo-f71e288346152085
`cas_match_labels`	1	`—`	consensus_match	group_key=5-nitroquinoline\|\|dimension=Environmental > media=Air > strata=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'607-34-1': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-f71e288346152085: {'607-34-1': 'exactMatch'}

Context Attributes

Attribute	Value
dimension	Environmental
media	Water
water_body	Ocean

Consensus Changes

Field	Old Value	New Value	Comment
`altLabel`	`None`	[{'@value': '5-(Hydroxyl[<em>oxido</em>]amino)quinoline', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:607-34-1', 'https://commonchemistry.cas.org/detail?cas_rn=607-34-1'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'NSC 65583', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:607-34-1', 'https://commonchemistry.cas.org/detail?cas_rn=607-34-1'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Quinoline, 5-nitro-', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:607-34-1', 'https://commonchemistry.cas.org/detail?cas_rn=607-34-1'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}]	group_key=5-nitroquinoline\|\|dimension=Environmental > media=Air > strata=Unknown; cas=607-34-1; added Common Chemistry CAS names as altLabel: 5-(Hydroxyl[<em>oxido</em>]amino)quinoline, NSC 65583, Quinoline, 5-nitro-; object_uuid=fo-f71e288346152085
`cas_match_labels`	`None`	`{'607-34-1': 'exactMatch'}`	group_key=5-nitroquinoline\|\|dimension=Environmental > media=Air > strata=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'607-34-1': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-f71e288346152085: {'607-34-1': 'exactMatch'}

PROV-O Consensus Activity Trail

No PROV-O consensus activities found for this flow.

Full Flow JSON

{
  "uuid": "de2340c6-e1a9-4fe1-b684-e49e8d11f070",
  "name": null,
  "cas_numbers": [
    "607-34-1"
  ],
  "ec_numbers": [
    "210-134-3"
  ],
  "context": {
    "dimension": "Environmental",
    "media": "Water",
    "water_body": "Ocean"
  },
  "general_comment": null,
  "synonyms": [],
  "unit": "kg",
  "lcia_methods": [
    {
      "method_uuid": "05316e7a-b254-4bea-9cf0-6bf33eb5c630",
      "name": "Ecotoxicity, freshwater",
      "methodology": "Environmental Footprint",
      "impact_category": "Aquatic eco-toxicity",
      "impact_indicator": "Comparative Toxic Unit for ecosystems (CTUe) ",
      "characterization_factor": 0.013056
    },
    {
      "method_uuid": "fd530f00-9325-424a-92ef-aaac67922fd9",
      "name": "Ecotoxicity, freshwater_organics",
      "methodology": "Environmental Footprint",
      "impact_category": "Aquatic eco-toxicity",
      "impact_indicator": "Comparative Toxic Unit for ecosystems (CTUe) ",
      "characterization_factor": 0.013056
    }
  ],
  "source": "EF 3.1",
  "identifier": "de2340c6-e1a9-4fe1-b684-e49e8d11f070",
  "input_datasets": [
    "EF 3.1"
  ],
  "source_refs": [
    {
      "list_name": "EF",
      "list_version": "3.1",
      "source_flow_uuid": "de2340c6-e1a9-4fe1-b684-e49e8d11f070",
      "source_flow_name": "5-nitroquinoline",
      "source_metadata": {
        "input_file": "/home/cmutel/.local/share/consensus-flow-list/ef-31-flows.json",
        "input_dataset": "EF 3.1",
        "original_context": [
          "Emissions",
          "Emissions to water",
          "Emissions to sea water"
        ]
      }
    }
  ],
  "prefLabel": [
    {
      "@value": "5-nitroquinoline",
      "@language": "en",
      "source": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "_sources": {
    "prefLabel": "bootstrap_labels",
    "name": "bootstrap_labels",
    "synonyms": "bootstrap_labels",
    "context": "default_context_mapping",
    "context_iri": "default_context_mapping",
    "unit_iri": "unit_normalization",
    "properties": "enrich_references",
    "skos:definition": "enrich_references",
    "references": "enrich_references",
    "altLabel": "consensus_match",
    "cas_match_labels": "consensus_match"
  },
  "context_iri": "https://vocab.brightway.one/flow-contexts/envi-wate-ocea",
  "unit_iri": "https://vocab.brightway.one/units/unit/KiloGM",
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C15H27NO4",
        "C9H6N2O2"
      ],
      "rdfs:label": "Molecular formula",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:11829",
          "CID:74890590"
        ],
        "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
      }
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "NDDZXHOCOKCNBM-UHFFFAOYSA-N",
        "OTAGNRCLVBQOQE-UHFFFAOYSA-N"
      ],
      "rdfs:label": "InChIKey",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:11829",
          "CID:74890590"
        ],
        "prov:wasDerivedFrom": "pubchem.props.InChIKey"
      }
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "@value": [
        "C1=CC2=C(C=CC=N2)C(=C1)[N+](=O)[O-]",
        "CC(C)C1(CCCN(C1)C(=O)OC(C)(C)C)C(=O)OC"
      ],
      "rdfs:label": "SMILES",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:11829",
          "CID:74890590"
        ],
        "prov:wasDerivedFrom": "pubchem.props.SMILES"
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "@value": [
        "InChI=1S/C15H27NO4/c1-11(2)15(12(17)19-6)8-7-9-16(10-15)13(18)20-14(3,4)5/h11H,7-10H2,1-6H3",
        "InChI=1S/C9H6N2O2/c12-11(13)9-5-1-4-8-7(9)3-2-6-10-8/h1-6H"
      ],
      "rdfs:label": "InChI",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:11829",
          "CID:74890590"
        ],
        "prov:wasDerivedFrom": "pubchem.props.InChI"
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "@value": [
        "1-O-tert-butyl 3-O-methyl 3-propan-2-ylpiperidine-1,3-dicarboxylate",
        "3-isopropylpiperidine-1,3-dicarboxylic acid O1-tert-butyl ester O3-methyl ester",
        "3-propan-2-ylpiperidine-1,3-dicarboxylic acid O1-tert-butyl ester O3-methyl ester",
        "5-nitroquinoline",
        "O1-tert-butyl O3-methyl 3-isopropylpiperidine-1,3-dicarboxylate",
        "O1-tert-butyl O3-methyl 3-propan-2-ylpiperidine-1,3-dicarboxylate"
      ],
      "rdfs:label": "IUPAC name",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:11829",
          "CID:74890590"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers.IUPAC Name"
      }
    }
  },
  "skos:definition": [],
  "references": [
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.986F",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:11829;CAS:607-34-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[607-34-1]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.009.214",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:11829;CAS:607-34-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[607-34-1]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=1363166-18-0",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:74890590;CAS:607-34-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[607-34-1]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=607-34-1",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:11829;CAS:607-34-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[607-34-1]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID801122772",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:74890590;CAS:607-34-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[607-34-1]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID8075255",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:11829;CAS:607-34-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[607-34-1]"
      }
    },
    {
      "@id": "https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=65583",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:11829;CAS:607-34-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[607-34-1]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/XHP5J23AZ5",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:11829;CAS:607-34-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[607-34-1]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/11829",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:11829;CAS:607-34-1"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[607-34-1]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/74890590",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:74890590;CAS:607-34-1"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[607-34-1]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=020683",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:11829;CAS:607-34-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[607-34-1]"
      }
    },
    {
      "@id": "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL164449",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:11829;CAS:607-34-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[607-34-1]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q238548",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:11829;CAS:607-34-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[607-34-1]"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "5-(Hydroxyl[<em>oxido</em>]amino)quinoline",
      "@language": "en",
      "source": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:607-34-1",
          "https://commonchemistry.cas.org/detail?cas_rn=607-34-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "NSC 65583",
      "@language": "en",
      "source": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:607-34-1",
          "https://commonchemistry.cas.org/detail?cas_rn=607-34-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Quinoline, 5-nitro-",
      "@language": "en",
      "source": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:607-34-1",
          "https://commonchemistry.cas.org/detail?cas_rn=607-34-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "cas_match_labels": {
    "607-34-1": "exactMatch"
  },
  "concept_associations": [
    {
      "@type": "xkos:ConceptAssociation",
      "xkos:sourceConcept": {
        "@id": "https://vocab.brightway.one/ef/3.1/flow/de2340c6-e1a9-4fe1-b684-e49e8d11f070",
        "skos:prefLabel": "5-nitroquinoline",
        "context": "Emissions/Emissions to water/Emissions to sea water",
        "qudt:unit": "kg"
      },
      "xkos:targetConcept": {
        "@id": "https://vocab.brightway.dev/elementary-flows/de2340c6-e1a9-4fe1-b684-e49e8d11f070"
      },
      "xkos:mapType": {
        "@id": "http://www.w3.org/2004/02/skos/core#exactMatch"
      },
      "provenance": {
        "prov:wasGeneratedBy": "build_concept_associations",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "https://eplca.jrc.ec.europa.eu/permalink/EF3_1/EF-v3.1.zip"
        ]
      }
    }
  ],
  "flow_object_id": "fo-f71e288346152085"
}