Consensus flow list

Identity

Type
Neutral molecule
CAS
15721-78-5
EC
239-816-9
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 4-(1,1,3,3-tetramethylbutyl)-n-[4-(1,1,3,3-tetramethylbutyl)phenyl]aniline

Alternative labels

13

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string GQBHYWDCHSZDQU-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C28H43N/c1-25(2,3)19-27(7,8)21-11-15-23(16-12-21)29-24-17-13-22(14-18-24)28(9,10)20-26(4,5)6/h11-18,29H,19-20H2,1-10H3
IUPAC name chemrof:IUPAC_name 4-(1,1,3,3-Tetramethylbutyl)-N-[4-(1,1,3,3-tetramethylbutyl)phenyl]benzenamine
Molecular formula chemrof:molecular_formula C28H43N
Molecular mass chemrof:molecular_mass 393.659
Monoisotopic mass chemrof:monoisotopic_mass 393.33955
SMILES string chemrof:smiles_string CC(C)(C)CC(C)(C)c1ccc(Nc2ccc(C(C)(C)CC(C)(C)C)cc2)cc1

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=15721-78-5 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.036.182 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID3029310 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3187713 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/NF06JO4WIX enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J248.745D enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/85069 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27284833 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
a93a8783-f059-4ead-be82-12b6acb6df7a Environmental → Air → Aircraft cruise height EF 3.1 kg 2
d6ddd4b5-e742-428b-b256-d5ab8c3ee73f Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
cf70ae44-5f28-4d13-ba39-7d6eedf97653 Environmental → Air → Indoor EF 3.1 kg 2
f699e024-c3c0-422f-bb0a-38989c5f2f0d Environmental → Air → Long-term EF 3.1 kg 0
da3cf777-7ec5-44f0-b22b-bd32a05fa8ed Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
79183c14-5a0f-4f8e-8ff4-dbca6dae65e5 Environmental → Air → Unknown EF 3.1 kg 2
464cfe01-5c91-427f-87e6-0a57c59105e5 Environmental → Ground → Agricultural EF 3.1 kg 2
71223c34-2226-4488-86f0-af6ff048bb54 Environmental → Ground → Non-agricultural EF 3.1 kg 2
772a73da-21a3-438e-8fdb-191d5737dee5 Environmental → Ground → Unknown EF 3.1 kg 2
231e9726-26f5-4c58-8b84-0d53cac8d4e7 Environmental → Water → Long-term EF 3.1 kg 0
c0c31956-b8f5-4e08-af77-54b3d0b7e64c Environmental → Water → Ocean EF 3.1 kg 2
7806177f-fcb1-45c7-a46b-4ed6ff45a8be Environmental → Water → Surface water EF 3.1 kg 2
2fe70f01-29c7-4caf-8707-e630f10046c2 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-c53dee1e2946b809",
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        "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": [
        "15721-78-5"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=15721-78-5"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=15721-78-5"
        }
      ],
      "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": [
        "239-816-9"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=239-816-9"
      ],
      "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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