Consensus flow list

Identity

Type
Neutral molecule
CAS
69904-10-5
EC
615-027-9
Origin
EF 3.1 hybrid_name_cas_v1
Changes
53 across every transformer

Structure

Structure diagram for 2,3-quinoxalinedione, 6-amino-1,4-dihydro-7-methoxy-

Alternative labels

2

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string PGSBORVKPRJNHJ-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C9H9N3O3/c1-15-7-3-6-5(2-4(7)10)11-8(13)9(14)12-6/h2-3H,10H2,1H3,(H,11,13)(H,12,14)
IUPAC name chemrof:IUPAC_name 2,3-quinoxalinedione, 6-amino-1,4-dihydro-7-methoxy-
Molecular formula chemrof:molecular_formula C9H9N3O3
Molecular mass chemrof:molecular_mass 207.189
Monoisotopic mass chemrof:monoisotopic_mass 207.064391
SMILES string chemrof:smiles_string COc1cc2[nH]c(=O)c(=O)[nH]c2cc1N

Known URLs

4

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=69904-10-5 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID501036403 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/21889397 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q126682299 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
84e3ff78-bf79-4400-a32f-031464cabfa5 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
16a4c066-69bf-4f2b-a4cc-347b1c0842df Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
ed7f9246-c444-44a2-a2db-bf71df5b1942 Environmental → Air → Indoor EF 3.1 kg 2
5f1ac2e3-128b-4bbf-b1dd-22ed2b6bcc2b Environmental → Air → Long-term EF 3.1 kg 0
e0d1d338-b62f-42b8-b729-302e4d157841 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
572de935-9282-4fb1-9df8-abf537572359 Environmental → Air → Unknown EF 3.1 kg 2
8126fd8c-f807-4da8-b123-457e6230672e Environmental → Ground → Agricultural EF 3.1 kg 2
95bc2029-5b8c-44d1-bade-2e08f2ffb575 Environmental → Ground → Non-agricultural EF 3.1 kg 2
8e942cbe-b3ef-4d8e-88c1-3d4164ab3776 Environmental → Ground → Unknown EF 3.1 kg 2
98d212a7-508f-4690-8c75-8a674d4ac009 Environmental → Water → Long-term EF 3.1 kg 0
68ebbd75-a900-411f-a5f2-c00923b39e05 Environmental → Water → Ocean EF 3.1 kg 2
e5e469f7-f54d-4d03-9dd5-85f76ff5e710 Environmental → Water → Surface water EF 3.1 kg 2
d4319274-4085-4576-8552-af16e7fc90d9 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (53 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-796864942e4af105",
  "prefLabel": [
    {
      "@value": "2,3-quinoxalinedione, 6-amino-1,4-dihydro-7-methoxy-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "6-Amino-1,4-dihydro-7-methoxy-2,3-quinoxalinedione",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "6-Amino-7-methoxy-1,4-dihydroquinoxaline-2,3-dione",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=69904-10-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
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      "@value": [
        "C9H9N3O3"
      ],
      "attested_by": {
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          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
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          ]
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      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
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      "@value": [
        "PGSBORVKPRJNHJ-UHFFFAOYSA-N"
      ],
      "attested_by": {
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      },
      "rdfs:label": "InChIKey",
      "provenance": [
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          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
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      "rdfs:label": "SMILES",
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      ],
      "provenance": [
        {
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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ]
        }
      ],
      "attested_by": {
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        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C9H9N3O3/c1-15-7-3-6-5(2-4(7)10)11-8(13)9(14)12-6/h2-3H,10H2,1H3,(H,11,13)(H,12,14)"
      ],
      "provenance": [
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      ],
      "attested_by": {
        "InChI=1S/C9H9N3O3/c1-15-7-3-6-5(2-4(7)10)11-8(13)9(14)12-6/h2-3H,10H2,1H3,(H,11,13)(H,12,14)": [
          "opsin_iupac",
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        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
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      ],
      "provenance": {
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        "prov:hadPrimarySource": [
          "2,3-quinoxalinedione, 6-amino-1,4-dihydro-7-methoxy-"
        ]
      },
      "attested_by": {
        "2,3-quinoxalinedione, 6-amino-1,4-dihydro-7-methoxy-": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
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      "rdfs:label": "Molecular mass",
      "@value": [
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      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COc1cc2[nH]c(=O)c(=O)[nH]c2cc1N"
          ]
        }
      ],
      "attested_by": {
        "207.189": [
          "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": [
        207.064391
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC1=CC2=C(C=C1N)NC(=O)C(=O)N2"
          ]
        },
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          "prov:hadPrimarySource": [
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          ]
        }
      ],
      "attested_by": {
        "207.064391": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
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      "provenance": {
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  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "16a4c066-69bf-4f2b-a4cc-347b1c0842df",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
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      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
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      }
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  },
  "classifications": {
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      "rdfs:seeAlso": [
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      "http://www.w3.org/2004/02/skos/core#exactMatch": [
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      "provenance": {
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      ],
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  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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