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4-nitropyridine

fo-6fbcacccee1f1677

Identity

Type
Neutral molecule
CAS
1122-61-8
EC
—
Origin
EF 3.1 hybrid_name_cas_v1
Changes
52 across every transformer

Structure

Structure diagram for 4-nitropyridine

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string FEXIEMAAKBNTFK-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C5H4N2O2/c8-7(9)5-1-3-6-4-2-5/h1-4H
IUPAC name chemrof:IUPAC_name 4-nitropyridine
Molecular formula chemrof:molecular_formula C5H4N2O2
Molecular mass chemrof:molecular_mass 124.099
Monoisotopic mass chemrof:monoisotopic_mass 124.027277
SMILES string chemrof:smiles_string O=[N+]([O-])c1ccncc1

Known URLs

10

Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.

Resource URL Recorded by
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=1122-61-8 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.286.851 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID2074453 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=30350 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL4577515 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/59D3DS58ZB enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0246547 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J478.422G enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/70734 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q72496022 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
e6698822-76c0-4cb7-961b-a5a50973b072 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
9ca000b5-862b-4e01-8771-4ef2943ee1f1 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
fd4929f9-55bb-4e54-aae1-159591519fd0 Environmental → Air → Indoor EF 3.1 kg 2
9c0a7694-0e21-4a65-8fb7-140fe7efde85 Environmental → Air → Long-term EF 3.1 kg 0
0c44a8c5-d229-41ca-b845-4728e84a8045 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
8b00c957-cfc3-4380-b1cf-b06ceeb56c75 Environmental → Air → Unknown EF 3.1 kg 2
d4ea9e4e-ecf5-4e3c-8580-ace9da9b47b6 Environmental → Ground → Agricultural EF 3.1 kg 2
d8648b87-5d1d-4bb3-81f2-f13a9f981354 Environmental → Ground → Non-agricultural EF 3.1 kg 2
241cb913-353a-4420-bd44-b904d7311e82 Environmental → Ground → Unknown EF 3.1 kg 2
8c40c3e2-8f3a-49e8-a78e-64e7a7c8f183 Environmental → Water → Long-term EF 3.1 kg 0
5ce41526-0b3d-406e-9846-b474719e0091 Environmental → Water → Ocean EF 3.1 kg 2
fbfeaeb3-ccb4-4116-80c3-a47aa60a1a80 Environmental → Water → Surface water EF 3.1 kg 2
6bfc5851-2f8f-4bcb-9cfa-2d350f2a3dd7 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (52 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-6fbcacccee1f1677",
  "prefLabel": [
    {
      "@value": "4-nitropyridine",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [],
  "properties": {
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      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C5H4N2O2"
      ],
      "attested_by": {
        "C5H4N2O2": [
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          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=[N+]([O-])c1ccncc1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "FEXIEMAAKBNTFK-UHFFFAOYSA-N"
      ],
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      "rdfs:label": "InChIKey",
      "provenance": [
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    },
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      "rdfs:label": "SMILES",
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      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
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          ]
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        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
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    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
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      ],
      "provenance": [
        {
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        },
        {
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          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C5H4N2O2/c8-7(9)5-1-3-6-4-2-5/h1-4H": [
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          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
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      "provenance": {
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        "prov:hadPrimarySource": [
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      },
      "attested_by": {
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      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
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      ],
      "provenance": [
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        },
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        }
      ],
      "attested_by": {
        "124.099": [
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        ]
      },
      "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",
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      ],
      "provenance": [
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        },
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          "prov:wasAttributedTo": "consensus-flow-list",
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          ]
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      ],
      "attested_by": {
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        ]
      },
      "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=J478.422G",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[1122-61-8]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.286.851",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[1122-61-8]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=1122-61-8",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID2074453",
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[1122-61-8]"
      }
    },
    {
      "@id": "https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=30350",
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    {
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      "provenance": {
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    {
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      }
    },
    {
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      "provenance": {
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        "prov:wasDerivedFrom": "pubchem.by_cas[1122-61-8]"
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    },
    {
      "@id": "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL4577515",
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        "prov:wasDerivedFrom": "pubchem.identifiers[1122-61-8]"
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    },
    {
      "@id": "https://www.wikidata.org/wiki/Q72496022",
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        "prov:wasDerivedFrom": "pubchem.identifiers[1122-61-8]"
      }
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  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "0c44a8c5-d229-41ca-b845-4728e84a8045",
    "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": [
        "1122-61-8"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=1122-61-8"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=1122-61-8"
        }
      ],
      "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"
  ]
}

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