Consensus flow list

2-[(4-methyl-2-nitrophenyl)diazenyl]-3-oxo-n-phenylbutanamide

fo-a633d753c7883904

Identity

Type
Neutral molecule
CAS
2512-29-0
EC
219-730-8
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 2-[(4-methyl-2-nitrophenyl)diazenyl]-3-oxo-n-phenylbutanamide

Alternative labels

110

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string MFYSUUPKMDJYPF-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C17H16N4O4/c1-11-8-9-14(15(10-11)21(24)25)19-20-16(12(2)22)17(23)18-13-6-4-3-5-7-13/h3-10,16H,1-2H3,(H,18,23)
IUPAC name chemrof:IUPAC_name 2-[2-(4-Methyl-2-nitrophenyl)diazenyl]-3-oxo-N-phenylbutanamide
Molecular formula chemrof:molecular_formula C17H16N4O4
Molecular mass chemrof:molecular_mass 340.339
Monoisotopic mass chemrof:monoisotopic_mass 340.117155
SMILES string chemrof:smiles_string CC(=O)C(N=Nc1ccc(C)cc1[N+](=O)[O-])C(=O)Nc1ccccc1

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=2512-29-0 enrich_references.consensus_cas_link
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID4041735 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=6131 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/RMB4YA40UY enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J33.579G enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/221491 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q126609488 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q27288185 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
ac440009-9d63-4faf-b38f-dfd32ac3c219 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
5d76d06e-838e-45e4-9634-a415b74f3b62 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
72380f2c-c199-4e77-8c75-6554e6d23a81 Environmental → Air → Indoor EF 3.1 kg 4
be8cc343-b4fb-4a43-83fb-ebd65b836d01 Environmental → Air → Long-term EF 3.1 kg 0
fab2c766-77b8-4c23-af9e-42db44bb70cb Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
f0d5e4cf-abf1-41a7-9b9e-813e9346c5f7 Environmental → Air → Unknown EF 3.1 kg 4
6ee50749-625e-432d-acab-e978e07c790f Environmental → Ground → Agricultural EF 3.1 kg 4
27a7c6cf-f463-4951-8f53-63bb442319b5 Environmental → Ground → Non-agricultural EF 3.1 kg 4
15daa355-3757-4814-afdc-71c856c4bb0d Environmental → Ground → Unknown EF 3.1 kg 4
85a366fe-9344-4ac1-916b-fa0fc24977fe Environmental → Water → Long-term EF 3.1 kg 0
72439b78-e65a-4dae-a680-59fad55c21d1 Environmental → Water → Ocean EF 3.1 kg 4
38fd2c7e-88c0-4202-9013-e5d9c9b37755 Environmental → Water → Surface water EF 3.1 kg 4
1400229e-194d-4412-b166-0b58a6138dc9 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 
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        "prov:wasDerivedFrom": "pubchem.identifiers[2512-29-0]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "1400229e-194d-4412-b166-0b58a6138dc9",
    "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": [
        "2512-29-0"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=2512-29-0"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=2512-29-0"
        }
      ],
      "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": [
        "219-730-8"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=219-730-8"
      ],
      "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"
  ]
}

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