Consensus flow list

Identity

Type
Neutral molecule
CAS
97-36-9
EC
202-576-0
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for N-(2,4-dimethylphenyl)-3-oxobutanamide

Alternative labels

11

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string HGVIAKXYAZRSEG-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C12H15NO2/c1-8-4-5-11(9(2)6-8)13-12(15)7-10(3)14/h4-6H,7H2,1-3H3,(H,13,15)
IUPAC name chemrof:IUPAC_name N-(2,4-dimethylphenyl)-3-oxobutanamide
Molecular formula chemrof:molecular_formula C12H15NO2
Molecular mass chemrof:molecular_mass 205.257
Monoisotopic mass chemrof:monoisotopic_mass 205.110279
SMILES string chemrof:smiles_string CC(=O)CC(=O)Nc1ccc(C)cc1C

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=97-36-9 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.002.343 enrich_references.pubchem_identifier_url
chemicalsafety.ilo.org https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=1298 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID4040719 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=8398 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1877137 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/84GV04HEUG enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J4.731G enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/222464 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27269525 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
c49e3982-4f26-404f-917b-5859a00092c6 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
1be3bc8a-b6a6-4c8d-a490-4321919515bb Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
b4554095-1151-43d1-8f4c-c7193b058cc6 Environmental → Air → Indoor EF 3.1 kg 4
fc4bf4a0-62f8-4608-8051-5200363dc545 Environmental → Air → Long-term EF 3.1 kg 0
39630761-dc85-4697-8497-133fc8cf0a06 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
0b2d9058-67de-4681-b3d5-7440d026d1da Environmental → Air → Unknown EF 3.1 kg 4
20170efb-6a0b-419f-9f02-54126d5aa688 Environmental → Ground → Agricultural EF 3.1 kg 4
dacdb93f-ec7a-436d-a9ce-3ae448287a93 Environmental → Ground → Non-agricultural EF 3.1 kg 4
e242144f-da98-4560-83fb-15b170b54e41 Environmental → Ground → Unknown EF 3.1 kg 4
ec9ce3b7-ee27-4ec2-9fbd-7358c5305a0b Environmental → Water → Long-term EF 3.1 kg 0
bdeb1dac-a929-4adc-a5cf-9c95e8067176 Environmental → Water → Ocean EF 3.1 kg 4
d1d3b210-4c85-4015-b66f-c15371a6020e Environmental → Water → Surface water EF 3.1 kg 4
6a52bf73-d459-4e79-b904-90be45257da6 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-8b792760f31bb12b",
  "prefLabel": [
    {
      "@value": "N-(2,4-dimethylphenyl)-3-oxobutanamide",
      "@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": "1-Acetoacetylamino-2,4-dimethylbenzene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:97-36-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=97-36-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2,4-Acetoacetoxylidide",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:97-36-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=97-36-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2′,4′-Acetoacetoxylidide",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:97-36-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=97-36-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2′,4′-Dimethylacetoacetanilide",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:97-36-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=97-36-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Acetoacetic acid m-xylidide",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:97-36-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=97-36-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Acetoaceto-m-xylidide",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:97-36-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=97-36-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Acetoacetyl-m-xylidide",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:97-36-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=97-36-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Butanamide, N-(2,4-dimethylphenyl)-3-oxo-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:97-36-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=97-36-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "N-(2,4-Dimethylphenyl)acetoacetamide",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:97-36-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=97-36-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "N-Acetoacetyl-2,4-xylidine",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:97-36-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=97-36-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "o,p-Dimethylacetoacetanilide",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:97-36-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=97-36-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C12H15NO2"
      ],
      "attested_by": {
        "C12H15NO2": [
          "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:222464"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)CC(=O)Nc1ccc(C)cc1C"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "HGVIAKXYAZRSEG-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "HGVIAKXYAZRSEG-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:222464"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)CC(=O)Nc1ccc(C)cc1C"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CC(=O)CC(=O)Nc1ccc(C)cc1C"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "N-(2,4-dimethylphenyl)-3-oxobutanamide"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)CC(=O)Nc1ccc(C)cc1C"
          ]
        }
      ],
      "attested_by": {
        "CC(=O)CC(=O)Nc1ccc(C)cc1C": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C12H15NO2/c1-8-4-5-11(9(2)6-8)13-12(15)7-10(3)14/h4-6H,7H2,1-3H3,(H,13,15)"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "N-(2,4-dimethylphenyl)-3-oxobutanamide"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)CC(=O)Nc1ccc(C)cc1C"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C12H15NO2/c1-8-4-5-11(9(2)6-8)13-12(15)7-10(3)14/h4-6H,7H2,1-3H3,(H,13,15)": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "N-(2,4-dimethylphenyl)-3-oxobutanamide"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "N-(2,4-dimethylphenyl)-3-oxobutanamide"
        ]
      },
      "attested_by": {
        "N-(2,4-dimethylphenyl)-3-oxobutanamide": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        205.257
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC1=CC(=C(C=C1)NC(=O)CC(=O)C)C"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)CC(=O)Nc1ccc(C)cc1C"
          ]
        }
      ],
      "attested_by": {
        "205.257": [
          "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": [
        205.110279
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC1=CC(=C(C=C1)NC(=O)CC(=O)C)C"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)CC(=O)Nc1ccc(C)cc1C"
          ]
        }
      ],
      "attested_by": {
        "205.110279": [
          "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=J4.731G",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:222464;CAS:97-36-9"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[97-36-9]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.002.343",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:222464;CAS:97-36-9"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[97-36-9]"
      }
    },
    {
      "@id": "https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=1298",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:222464;CAS:97-36-9"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[97-36-9]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=97-36-9",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "97-36-9"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID4040719",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:222464;CAS:97-36-9"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[97-36-9]"
      }
    },
    {
      "@id": "https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=8398",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:222464;CAS:97-36-9"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[97-36-9]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/84GV04HEUG",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:222464;CAS:97-36-9"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[97-36-9]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/222464",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:222464;CAS:97-36-9"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[97-36-9]"
      }
    },
    {
      "@id": "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1877137",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:222464;CAS:97-36-9"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[97-36-9]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q27269525",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:222464;CAS:97-36-9"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[97-36-9]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "0b2d9058-67de-4681-b3d5-7440d026d1da",
    "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": [
        "97-36-9"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=97-36-9"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=97-36-9"
        }
      ],
      "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": [
        "202-576-0"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=202-576-0"
      ],
      "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.