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N',n'''-hexane-1,6-diylbis(1-benzylurea)

fo-3e72a3a01c7b21f5

Identity

Type
Neutral molecule
CAS
39072-70-3
EC
254-274-3
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for N',n'''-hexane-1,6-diylbis(1-benzylurea)

Alternative labels

5

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string KTVATEBHFLZLCI-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C22H30N4O2/c27-21(25-17-19-11-5-3-6-12-19)23-15-9-1-2-10-16-24-22(28)26-18-20-13-7-4-8-14-20/h3-8,11-14H,1-2,9-10,15-18H2,(H2,23,25,27)(H2,24,26,28)
IUPAC name chemrof:IUPAC_name 1,1′-hexamethylenebis(3-benzylurea)
Molecular formula chemrof:molecular_formula C22H30N4O2
Molecular mass chemrof:molecular_mass 382.508
Monoisotopic mass chemrof:monoisotopic_mass 382.236876
SMILES string chemrof:smiles_string O=C(NCCCCCCNC(=O)NCc1ccccc1)NCc1ccccc1

Known URLs

6

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=39072-70-3 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.049.323 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID1074622 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J261.297F enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/2818389 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q82002885 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
dbf64102-b6ba-4ce2-bdc0-912f0306a511 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
2bbde543-51bd-4ef8-b975-28fb0ca1e2d6 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
29829990-e4db-412a-816c-a38d0ba8bc46 Environmental → Air → Indoor EF 3.1 kg 2
40175583-b4bd-45f3-b80f-6d9045dafbee Environmental → Air → Long-term EF 3.1 kg 0
5255e389-4911-4def-ac07-99914aa83dc4 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
b0ac2b8b-afec-4282-97b2-66d5c0d92b2c Environmental → Air → Unknown EF 3.1 kg 2
ead094e6-761a-4edf-b6f6-e7b6e57c4448 Environmental → Ground → Agricultural EF 3.1 kg 2
c8a13cf2-6a54-484d-abb5-a7d0fb5a6058 Environmental → Ground → Non-agricultural EF 3.1 kg 2
12c5b297-f369-4b78-b9d6-d15b1a02122d Environmental → Ground → Unknown EF 3.1 kg 2
980db29b-7bd5-477c-840c-7fb391b319cb Environmental → Water → Long-term EF 3.1 kg 0
0e895346-51eb-4a73-a62e-349efc26aeea Environmental → Water → Ocean EF 3.1 kg 2
cdb2c966-c2b2-4365-a07b-fd48e501e703 Environmental → Water → Surface water EF 3.1 kg 2
6388a6b0-6a0d-4ced-af78-e2712bb34404 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-3e72a3a01c7b21f5",
  "prefLabel": [
    {
      "@value": "N',n'''-hexane-1,6-diylbis(1-benzylurea)",
      "@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": "1,1′-hexamethylenebis(3-benzylurea)",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:39072-70-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=39072-70-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1-Benzyl-3-[6-(3-benzyl-ureido)-hexyl]-urea",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:39072-70-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=39072-70-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1-Benzyl-3-[6-(benzylcarbamoylamino)hexyl]urea",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:39072-70-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=39072-70-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "N,N′′-1,6-Hexanediylbis[N′-(phenylmethyl)urea]",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=39072-70-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Urea, N,N′′-1,6-hexanediylbis[N′-(phenylmethyl)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
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        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=39072-70-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
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      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C22H30N4O2"
      ],
      "attested_by": {
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          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=C(NCCCCCCNC(=O)NCc1ccccc1)NCc1ccccc1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
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      "@value": [
        "KTVATEBHFLZLCI-UHFFFAOYSA-N"
      ],
      "attested_by": {
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      "rdfs:label": "InChIKey",
      "provenance": [
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          "prov:hadPrimarySource": [
            "O=C(NCCCCCCNC(=O)NCc1ccccc1)NCc1ccccc1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "O=C(NCCCCCCNC(=O)NCc1ccccc1)NCc1ccccc1"
      ],
      "provenance": [
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          ]
        },
        {
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          "prov:hadPrimarySource": [
            "O=C(NCCCCCCNC(=O)NCc1ccccc1)NCc1ccccc1"
          ]
        }
      ],
      "attested_by": {
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        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C22H30N4O2/c27-21(25-17-19-11-5-3-6-12-19)23-15-9-1-2-10-16-24-22(28)26-18-20-13-7-4-8-14-20/h3-8,11-14H,1-2,9-10,15-18H2,(H2,23,25,27)(H2,24,26,28)"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
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          ]
        },
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=C(NCCCCCCNC(=O)NCc1ccccc1)NCc1ccccc1"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C22H30N4O2/c27-21(25-17-19-11-5-3-6-12-19)23-15-9-1-2-10-16-24-22(28)26-18-20-13-7-4-8-14-20/h3-8,11-14H,1-2,9-10,15-18H2,(H2,23,25,27)(H2,24,26,28)": [
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      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "1,1′-hexamethylenebis(3-benzylurea)"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "1,1′-hexamethylenebis(3-benzylurea)"
        ]
      },
      "attested_by": {
        "1,1′-hexamethylenebis(3-benzylurea)": [
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    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
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      ],
      "provenance": [
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C1=CC=C(C=C1)CNC(=O)NCCCCCCNC(=O)NCC2=CC=CC=C2"
          ]
        },
        {
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          "prov:hadPrimarySource": [
            "O=C(NCCCCCCNC(=O)NCc1ccccc1)NCc1ccccc1"
          ]
        }
      ],
      "attested_by": {
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        ]
      },
      "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": [
        382.236876
      ],
      "provenance": [
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C1=CC=C(C=C1)CNC(=O)NCCCCCCNC(=O)NCC2=CC=CC=C2"
          ]
        },
        {
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          "prov:hadPrimarySource": [
            "O=C(NCCCCCCNC(=O)NCc1ccccc1)NCc1ccccc1"
          ]
        }
      ],
      "attested_by": {
        "382.236876": [
          "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=J261.297F",
      "provenance": {
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        "prov:hadPrimarySource": [
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    },
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[39072-70-3]"
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    },
    {
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      "provenance": {
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        "prov:hadPrimarySource": [
          "39072-70-3"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
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        "prov:hadPrimarySource": [
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    {
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        "prov:wasDerivedFrom": "pubchem.by_cas[39072-70-3]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q82002885",
      "provenance": {
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        "prov:wasDerivedFrom": "pubchem.identifiers[39072-70-3]"
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    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "0e895346-51eb-4a73-a62e-349efc26aeea",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
        "https://w3id.org/chemrof/NeutralMolecule"
      ],
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
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    }
  },
  "classifications": {
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      "@value": [
        "39072-70-3"
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      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=39072-70-3"
      ],
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        }
      ],
      "provenance": {
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        "prov:hadPrimarySource": [
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        "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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