Consensus flow list

Identity

Type
Neutral molecule
CAS
224789-21-3
EC
607-089-0
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 2-(2-ethoxyphenyl)-5-methyl-7-propylimidazo-[5,1-f][1,2,4]triazin-4(3h)-one

Alternative labels

5

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string YRRWQMBIMZMVDB-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C17H20N4O2/c1-4-8-14-18-11(3)15-17(22)19-16(20-21(14)15)12-9-6-7-10-13(12)23-5-2/h6-7,9-10H,4-5,8H2,1-3H3,(H,19,20,22)
IUPAC name chemrof:IUPAC_name 2-(2-ethoxyphenyl)-5-methyl-7-propylimidazo-[5,1-f][1,2,4]triazin-4(3h)-one
Molecular formula chemrof:molecular_formula C17H20N4O2
Molecular mass chemrof:molecular_mass 312.373
Monoisotopic mass chemrof:monoisotopic_mass 312.158626
SMILES string chemrof:smiles_string CCCc1nc(C)c2c(=O)[nH]c(-c3ccccc3OCC)nn12

Known URLs

9

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=224789-21-3 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.111.139 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID80433458 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL352722 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/VPW4AN40PA enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.708.850E enrich_references.pubchem_identifier_url
pharos.nih.gov https://pharos.nih.gov/ligands/L1C3H8RS9TMG enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/135406983 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27291960 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
f5d57a8b-d862-4967-9628-64a84f143fca Environmental → Air → Aircraft cruise height EF 3.1 kg 2
4dda8d72-f596-406b-aebc-49a6264886a3 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
1484b462-9b7c-4e4c-9a60-a31ac4e4a56e Environmental → Air → Indoor EF 3.1 kg 2
d74fd7e1-673d-48d9-ae3b-e92769402806 Environmental → Air → Long-term EF 3.1 kg 0
c2205df9-4b48-4b1c-afde-b94247bf0192 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
d34e3b5e-e22c-4a8e-8d1e-eed79f3b5bed Environmental → Air → Unknown EF 3.1 kg 2
ceac97aa-f037-4d7c-b97e-86cf638ea117 Environmental → Ground → Agricultural EF 3.1 kg 2
02f56744-d8d6-4042-ba59-ca83ba00e155 Environmental → Ground → Non-agricultural EF 3.1 kg 2
28efd388-3da1-42b0-943a-43ce7f988a66 Environmental → Ground → Unknown EF 3.1 kg 2
a01d011b-2c95-4b85-9b05-c8ba2f8fd057 Environmental → Water → Long-term EF 3.1 kg 0
3551538c-b796-4a53-939b-38ab266808a5 Environmental → Water → Ocean EF 3.1 kg 2
7901d891-4170-42f4-a571-29b83ac0bbf1 Environmental → Water → Surface water EF 3.1 kg 2
64ac1fa7-70d5-4144-adea-1a27a5073d43 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-382b44aa762ecc3b",
  "prefLabel": [
    {
      "@value": "2-(2-ethoxyphenyl)-5-methyl-7-propylimidazo-[5,1-f][1,2,4]triazin-4(3h)-one",
      "@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": "2-(2-Ethoxyphenyl)-5-methyl-7-propyl-1H-imidazo[5,1-f][1,2,4]triazin-4-one",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:224789-21-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=224789-21-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-(2-Ethoxyphenyl)-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:224789-21-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=224789-21-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-(2-Ethoxyphenyl)-5-methyl-7-propylimidazo[5,1-f][1,2,4]triazin-4(1H)-one",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:224789-21-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=224789-21-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-(2-Ethoxyphenyl)-5-methyl-7-propylimidazo[5,1-f][1,2,4]triazin-4(3H)-one",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:224789-21-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=224789-21-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Imidazo[5,1-f][1,2,4]triazin-4(1H)-one, 2-(2-ethoxyphenyl)-5-methyl-7-propyl-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:224789-21-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=224789-21-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C17H20N4O2"
      ],
      "attested_by": {
        "C17H20N4O2": [
          "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:135406983"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCc1nc(C)c2c(=O)[nH]c(-c3ccccc3OCC)nn12"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "YRRWQMBIMZMVDB-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "YRRWQMBIMZMVDB-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:135406983"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCc1nc(C)c2c(=O)[nH]c(-c3ccccc3OCC)nn12"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CCCc1nc(C)c2c(=O)[nH]c(-c3ccccc3OCC)nn12"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "2-(2-ethoxyphenyl)-5-methyl-7-propylimidazo-[5,1-f][1,2,4]triazin-4(3h)-one"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCc1nc(C)c2c(=O)[nH]c(-c3ccccc3OCC)nn12"
          ]
        }
      ],
      "attested_by": {
        "CCCc1nc(C)c2c(=O)[nH]c(-c3ccccc3OCC)nn12": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C17H20N4O2/c1-4-8-14-18-11(3)15-17(22)19-16(20-21(14)15)12-9-6-7-10-13(12)23-5-2/h6-7,9-10H,4-5,8H2,1-3H3,(H,19,20,22)"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "2-(2-ethoxyphenyl)-5-methyl-7-propylimidazo-[5,1-f][1,2,4]triazin-4(3h)-one"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCc1nc(C)c2c(=O)[nH]c(-c3ccccc3OCC)nn12"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C17H20N4O2/c1-4-8-14-18-11(3)15-17(22)19-16(20-21(14)15)12-9-6-7-10-13(12)23-5-2/h6-7,9-10H,4-5,8H2,1-3H3,(H,19,20,22)": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "2-(2-ethoxyphenyl)-5-methyl-7-propylimidazo-[5,1-f][1,2,4]triazin-4(3h)-one"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "2-(2-ethoxyphenyl)-5-methyl-7-propylimidazo-[5,1-f][1,2,4]triazin-4(3h)-one"
        ]
      },
      "attested_by": {
        "2-(2-ethoxyphenyl)-5-methyl-7-propylimidazo-[5,1-f][1,2,4]triazin-4(3h)-one": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        312.373
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCC1=NC(=C2N1N=C(NC2=O)C3=CC=CC=C3OCC)C"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCc1nc(C)c2c(=O)[nH]c(-c3ccccc3OCC)nn12"
          ]
        }
      ],
      "attested_by": {
        "312.373": [
          "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": [
        312.158626
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCC1=NC(=C2N1N=C(NC2=O)C3=CC=CC=C3OCC)C"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCc1nc(C)c2c(=O)[nH]c(-c3ccccc3OCC)nn12"
          ]
        }
      ],
      "attested_by": {
        "312.158626": [
          "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=J1.708.850E",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:135406983;CAS:224789-21-3"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[224789-21-3]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.111.139",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:135406983;CAS:224789-21-3"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[224789-21-3]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=224789-21-3",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:135406983;CAS:224789-21-3"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[224789-21-3]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID80433458",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:135406983;CAS:224789-21-3"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[224789-21-3]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/VPW4AN40PA",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:135406983;CAS:224789-21-3"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[224789-21-3]"
      }
    },
    {
      "@id": "https://pharos.nih.gov/ligands/L1C3H8RS9TMG",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:135406983;CAS:224789-21-3"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[224789-21-3]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/135406983",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:135406983;CAS:224789-21-3"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[224789-21-3]"
      }
    },
    {
      "@id": "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL352722",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:135406983;CAS:224789-21-3"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[224789-21-3]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q27291960",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:135406983;CAS:224789-21-3"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[224789-21-3]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "02f56744-d8d6-4042-ba59-ca83ba00e155",
    "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": [
        "224789-21-3"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=224789-21-3"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=224789-21-3"
        }
      ],
      "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": [
        "607-089-0"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=607-089-0"
      ],
      "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"
  ]
}

Keyboard

?
Show or hide this map
Esc
Close

More as the sections are built.