Consensus flow list

2-[(4-chloro-2-nitrophenyl)diazenyl]-n-(2-methoxyphenyl)-3-oxobutanamide

fo-7624f25e5f7fcbd0

Identity

Type
Neutral molecule
CAS
13515-40-7
EC
236-852-7
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 2-[(4-chloro-2-nitrophenyl)diazenyl]-n-(2-methoxyphenyl)-3-oxobutanamide

Alternative labels

10

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string QPHCXDDGQQLPIM-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C17H15ClN4O5/c1-10(23)16(17(24)19-13-5-3-4-6-15(13)27-2)21-20-12-8-7-11(18)9-14(12)22(25)26/h3-9,16H,1-2H3,(H,19,24)
IUPAC name chemrof:IUPAC_name 2-[2-(4-Chloro-2-nitrophenyl)diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide
Molecular formula chemrof:molecular_formula C17H15ClN4O5
Molecular mass chemrof:molecular_mass 390.783
Monoisotopic mass chemrof:monoisotopic_mass 390.073097
SMILES string chemrof:smiles_string COc1ccccc1NC(=O)C(N=Nc1ccc(Cl)cc1[N+](=O)[O-])C(C)=O

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=13515-40-7 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.033.487 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID6051691 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/BXL1J43EKI enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J34.091J enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/61637 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q126615798 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q27274943 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
a65c60cc-fb51-4c93-b09d-e61a64ed752e Environmental → Air → Aircraft cruise height EF 3.1 kg 4
101ec7c7-5442-4b94-93f6-20d3523b698c Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
e30089be-277f-4ec6-a59b-162a6e1dae18 Environmental → Air → Indoor EF 3.1 kg 4
c196c429-8f1f-4202-8da9-7a042e4603c0 Environmental → Air → Long-term EF 3.1 kg 0
4e9eb90f-b4a2-4109-a06e-175e40a9695f Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
02498d4d-3665-465e-87da-14acf3a3892e Environmental → Air → Unknown EF 3.1 kg 4
7f12726b-fbdf-4fc1-a1e1-fed32a1ede8d Environmental → Ground → Agricultural EF 3.1 kg 4
4565d501-ec22-42ef-bb26-6b71f3fecb2c Environmental → Ground → Non-agricultural EF 3.1 kg 4
9c2d89cd-da21-4792-be7d-de9fdeb16c28 Environmental → Ground → Unknown EF 3.1 kg 4
2ed8b0ac-27ad-4453-a89c-4adf60237a8f Environmental → Water → Long-term EF 3.1 kg 0
37bdfca9-6dde-4f80-9430-5a0602e2272e Environmental → Water → Ocean EF 3.1 kg 4
7b39299c-02aa-438a-927c-21fddd2d78f6 Environmental → Water → Surface water EF 3.1 kg 4
0bf31b71-1a68-4800-8ef6-5ea1961b8d18 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-7624f25e5f7fcbd0",
  "prefLabel": [
    {
      "@value": "2-[(4-chloro-2-nitrophenyl)diazenyl]-n-(2-methoxyphenyl)-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": "2-[2-(4-Chloro-2-nitrophenyl)diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:13515-40-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=13515-40-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Arylide Yellow GX",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:13515-40-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=13515-40-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Butanamide, 2-[(4-chloro-2-nitrophenyl)azo]-N-(2-methoxyphenyl)-3-oxo-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:13515-40-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=13515-40-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Butanamide, 2-[2-(4-chloro-2-nitrophenyl)diazenyl]-N-(2-methoxyphenyl)-3-oxo-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:13515-40-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=13515-40-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "C.I. Pigment Yellow 73",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:13515-40-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=13515-40-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Hansa Brilliant Yellow 4GX",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:13515-40-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=13515-40-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Monolite Fast Yellow EYA",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:13515-40-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=13515-40-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "o-Acetoacetanisidide, 2-[(4-chloro-2-nitrophenyl)azo]-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:13515-40-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=13515-40-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Pigment Yellow 73",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:13515-40-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=13515-40-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Symuler Fast Yellow 4117",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:13515-40-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=13515-40-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C17H15ClN4O5"
      ],
      "attested_by": {
        "C17H15ClN4O5": [
          "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:61637"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COc1ccccc1NC(=O)C(N=Nc1ccc(Cl)cc1[N+](=O)[O-])C(C)=O"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "QPHCXDDGQQLPIM-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "QPHCXDDGQQLPIM-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:61637"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COc1ccccc1NC(=O)C(N=Nc1ccc(Cl)cc1[N+](=O)[O-])C(C)=O"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "COc1ccccc1NC(=O)C(N=Nc1ccc(Cl)cc1[N+](=O)[O-])C(C)=O"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "2-[2-(4-Chloro-2-nitrophenyl)diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COc1ccccc1NC(=O)C(N=Nc1ccc(Cl)cc1[N+](=O)[O-])C(C)=O"
          ]
        }
      ],
      "attested_by": {
        "COc1ccccc1NC(=O)C(N=Nc1ccc(Cl)cc1[N+](=O)[O-])C(C)=O": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C17H15ClN4O5/c1-10(23)16(17(24)19-13-5-3-4-6-15(13)27-2)21-20-12-8-7-11(18)9-14(12)22(25)26/h3-9,16H,1-2H3,(H,19,24)"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "2-[2-(4-Chloro-2-nitrophenyl)diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COc1ccccc1NC(=O)C(N=Nc1ccc(Cl)cc1[N+](=O)[O-])C(C)=O"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C17H15ClN4O5/c1-10(23)16(17(24)19-13-5-3-4-6-15(13)27-2)21-20-12-8-7-11(18)9-14(12)22(25)26/h3-9,16H,1-2H3,(H,19,24)": [
          "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-(4-Chloro-2-nitrophenyl)diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "2-[2-(4-Chloro-2-nitrophenyl)diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide"
        ]
      },
      "attested_by": {
        "2-[2-(4-Chloro-2-nitrophenyl)diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        390.783
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)C(C(=O)NC1=CC=CC=C1OC)N=NC2=C(C=C(C=C2)Cl)[N+](=O)[O-]"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COc1ccccc1NC(=O)C(N=Nc1ccc(Cl)cc1[N+](=O)[O-])C(C)=O"
          ]
        }
      ],
      "attested_by": {
        "390.783": [
          "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": [
        390.073097
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)C(C(=O)NC1=CC=CC=C1OC)N=NC2=C(C=C(C=C2)Cl)[N+](=O)[O-]"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COc1ccccc1NC(=O)C(N=Nc1ccc(Cl)cc1[N+](=O)[O-])C(C)=O"
          ]
        }
      ],
      "attested_by": {
        "390.073097": [
          "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=J34.091J",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:61637;CAS:13515-40-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[13515-40-7]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.033.487",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:61637;CAS:13515-40-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[13515-40-7]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=13515-40-7",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "13515-40-7"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID6051691",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:61637;CAS:13515-40-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[13515-40-7]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/BXL1J43EKI",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:61637;CAS:13515-40-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[13515-40-7]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/61637",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:61637;CAS:13515-40-7"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[13515-40-7]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q126615798",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:61637;CAS:13515-40-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[13515-40-7]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q27274943",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:61637;CAS:13515-40-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[13515-40-7]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "02498d4d-3665-465e-87da-14acf3a3892e",
    "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": [
        "13515-40-7"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=13515-40-7"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=13515-40-7"
        }
      ],
      "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": [
        "236-852-7"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=236-852-7"
      ],
      "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.