Brightway Flows 1.0
GitHub

4-methylimidazolidin-2-one

fo-bb6044e3bffc2d4c

Identity

Type
Neutral molecule
CAS
6531-31-3
EC
229-427-2
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 4-methylimidazolidin-2-one

Alternative labels

4

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string DWEQVNFWAKJCEY-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C4H8N2O/c1-3-2-5-4(7)6-3/h3H,2H2,1H3,(H2,5,6,7)
IUPAC name chemrof:IUPAC_name 4-methylimidazolidin-2-one
Molecular formula chemrof:molecular_formula C4H8N2O
Molecular mass chemrof:molecular_mass 100.121
Monoisotopic mass chemrof:monoisotopic_mass 100.063663
SMILES string chemrof:smiles_string CC1CNC(=O)N1

Known URLs

8

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=6531-31-3 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.026.753 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID00863899 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=44967 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/911L14E4TC enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J37.793G enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/97832 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q27271355 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
c363b1e7-255e-42ca-8d16-3386a9bb3e42 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
47ca2bdd-a03a-49d6-ad04-aa3b345b72b9 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
c34ee567-ef89-4217-9edc-257709eda8ce Environmental → Air → Indoor EF 3.1 kg 2
27aca0c0-ee5a-4fa3-8cd9-f2c3eaed78a3 Environmental → Air → Long-term EF 3.1 kg 0
25cecb83-9704-4c3d-85b7-f879f0fe509a Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
a4dc39f6-8e81-402b-9f9f-bec7e6d8ffff Environmental → Air → Unknown EF 3.1 kg 2
e7835821-1165-4efe-accc-1b25bf09c8c8 Environmental → Ground → Agricultural EF 3.1 kg 2
6c764e7d-59ed-496e-8946-6c1b59451288 Environmental → Ground → Non-agricultural EF 3.1 kg 2
b243fa70-dcb4-4f48-884a-d184f9a6ff91 Environmental → Ground → Unknown EF 3.1 kg 2
3a558f7f-0964-4b4f-9e8f-c48d09e9b29f Environmental → Water → Long-term EF 3.1 kg 0
ddf25d32-31d1-4de3-9090-3cfba4b52298 Environmental → Water → Ocean EF 3.1 kg 2
e9ed1e42-03a1-44df-a7ef-601f66359daa Environmental → Water → Surface water EF 3.1 kg 2
97fdb1d5-3f42-4a00-966f-220f22d5e7bc 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-bb6044e3bffc2d4c",
  "prefLabel": [
    {
      "@value": "4-methylimidazolidin-2-one",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "2-Imidazolidinone, 4-methyl-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:6531-31-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=6531-31-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-Imidazolin-2-ol, 4-methyl-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:6531-31-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=6531-31-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "4-Methyl-2-imidazolidinone",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:6531-31-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=6531-31-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Urea, N,N′-(1-methyl-1,2-ethanediyl)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:6531-31-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=6531-31-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C4H8N2O"
      ],
      "attested_by": {
        "C4H8N2O": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CID:97832"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CC1CNC(=O)N1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "DWEQVNFWAKJCEY-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "DWEQVNFWAKJCEY-UHFFFAOYSA-N": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CID:97832"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CC1CNC(=O)N1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CC1CNC(=O)N1"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "4-methylimidazolidin-2-one"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CC1CNC(=O)N1"
          ]
        }
      ],
      "attested_by": {
        "CC1CNC(=O)N1": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C4H8N2O/c1-3-2-5-4(7)6-3/h3H,2H2,1H3,(H2,5,6,7)"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "4-methylimidazolidin-2-one"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CC1CNC(=O)N1"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C4H8N2O/c1-3-2-5-4(7)6-3/h3H,2H2,1H3,(H2,5,6,7)": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "4-methylimidazolidin-2-one"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "4-methylimidazolidin-2-one"
        ]
      },
      "attested_by": {
        "4-methylimidazolidin-2-one": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        100.121
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CC1CNC(=O)N1"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CC1CNC(=O)N1"
          ]
        }
      ],
      "attested_by": {
        "100.121": [
          "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": [
        100.063663
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CC1CNC(=O)N1"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CC1CNC(=O)N1"
          ]
        }
      ],
      "attested_by": {
        "100.063663": [
          "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=J37.793G",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:97832;CAS:6531-31-3"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[6531-31-3]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.026.753",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:97832;CAS:6531-31-3"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[6531-31-3]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=6531-31-3",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "6531-31-3"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID00863899",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:97832;CAS:6531-31-3"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[6531-31-3]"
      }
    },
    {
      "@id": "https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=44967",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:97832;CAS:6531-31-3"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[6531-31-3]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/911L14E4TC",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:97832;CAS:6531-31-3"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[6531-31-3]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/97832",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:97832;CAS:6531-31-3"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[6531-31-3]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q27271355",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:97832;CAS:6531-31-3"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[6531-31-3]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "25cecb83-9704-4c3d-85b7-f879f0fe509a",
    "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": "brightway-flows",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "6531-31-3"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=6531-31-3"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=6531-31-3"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "229-427-2"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=229-427-2"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "brightway-flows",
        "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"
  ]
}

Something wrong here?

You do not need to run a build or clone anything. Name the record and say what your evidence is; the measurement is done for you. How contributing works

Keyboard

?
Show or hide this map
/
Focus search
Esc
Close