Consensus flow list

Identity

Type
Neutral molecule
CAS
189253-72-3
EC
470-720-1
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for N-(2-(dimethylamino)ethoxy)ethyl)-n-methyl-1,3-propanediamine

Alternative labels

9

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string DNRUQHYIUPKPOQ-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C10H25N3O/c1-12(2)7-9-14-10-8-13(3)6-4-5-11/h4-11H2,1-3H3
IUPAC name chemrof:IUPAC_name 1,3-Propanediamine, N-[2-[2-(dimethylamino)ethoxy]ethyl]-N-methyl-
Molecular formula chemrof:molecular_formula C10H25N3O
Molecular mass chemrof:molecular_mass 203.33
Monoisotopic mass chemrof:monoisotopic_mass 203.199762
SMILES string chemrof:smiles_string CN(C)CCOCCN(C)CCCN

Known URLs

5

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=189253-72-3 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID001019355 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.400.581J enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/18945537 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q126604827 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
6963e203-4fec-432c-a749-a5f9f68e24ac Environmental → Air → Aircraft cruise height EF 3.1 kg 4
ef601d42-3627-47db-89c3-2fb564c40709 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
5181958e-c13b-4ecb-a329-2af886511f6e Environmental → Air → Indoor EF 3.1 kg 4
270bd2d8-89d4-4da5-bcde-38b994d91d82 Environmental → Air → Long-term EF 3.1 kg 0
cee97483-a009-4d81-a54f-01ae4e091e06 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
eac786fa-7b54-4392-93b7-8ce28f04eb50 Environmental → Air → Unknown EF 3.1 kg 4
52c754d4-45ae-462f-bb67-1e7be75cf5fe Environmental → Ground → Agricultural EF 3.1 kg 4
572619fd-15bf-4f08-8fb9-57caa66ca8c5 Environmental → Ground → Non-agricultural EF 3.1 kg 4
15dc3dac-7c58-4d0b-9b9d-0479ae9253d5 Environmental → Ground → Unknown EF 3.1 kg 4
b663d0c9-20ca-4caa-a0d8-2e4910e86944 Environmental → Water → Long-term EF 3.1 kg 0
536f80a0-a660-437c-ac5b-048cb1ba3da6 Environmental → Water → Ocean EF 3.1 kg 4
7208052d-ec76-436f-8e18-0481b56f9c0d Environmental → Water → Surface water EF 3.1 kg 4
0cebccb6-ae8e-40dd-8496-3d1f3889023f 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-e3e8986ea9329af5",
  "prefLabel": [
    {
      "@value": "N-(2-(dimethylamino)ethoxy)ethyl)-n-methyl-1,3-propanediamine",
      "@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": "1,3-Propanediamine, N-[2-[2-(dimethylamino)ethoxy]ethyl]-N-methyl-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:189253-72-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=189253-72-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1,3-Propanediamine, N1-[2-[2-(dimethylamino)ethoxy]ethyl]-N1-methyl-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:189253-72-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=189253-72-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Dabco NE 300",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:189253-72-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=189253-72-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Maycat RA 3",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:189253-72-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=189253-72-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "N,N,N′-Trimethyl-N′-(3-aminopropyl) bis(aminoethyl) ether",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:189253-72-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=189253-72-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "N-(3-Aminopropyl)-N,N′,N′-trimethyl-2,2′-oxybis(ethylamine)",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:189253-72-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=189253-72-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "N-(3-Aminopropyl)-N,N′,N′-trimethyl-[2,2′-oxybis(ethanamine)]",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:189253-72-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=189253-72-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "N-[2-(2-Dimethylaminoethoxy)ethyl]-N-methyl-1,3-propanediamine",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:189253-72-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=189253-72-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "N1-[2-[2-(Dimethylamino)ethoxy]ethyl]-N1-methyl-1,3-propanediamine",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:189253-72-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=189253-72-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C10H25N3O"
      ],
      "attested_by": {
        "C10H25N3O": [
          "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:18945537"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CN(C)CCOCCN(C)CCCN"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "DNRUQHYIUPKPOQ-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "DNRUQHYIUPKPOQ-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:18945537"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CN(C)CCOCCN(C)CCCN"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CN(C)CCOCCN(C)CCCN"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "1,3-Propanediamine, N-[2-[2-(dimethylamino)ethoxy]ethyl]-N-methyl-"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CN(C)CCOCCN(C)CCCN"
          ]
        }
      ],
      "attested_by": {
        "CN(C)CCOCCN(C)CCCN": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C10H25N3O/c1-12(2)7-9-14-10-8-13(3)6-4-5-11/h4-11H2,1-3H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "1,3-Propanediamine, N-[2-[2-(dimethylamino)ethoxy]ethyl]-N-methyl-"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CN(C)CCOCCN(C)CCCN"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C10H25N3O/c1-12(2)7-9-14-10-8-13(3)6-4-5-11/h4-11H2,1-3H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "1,3-Propanediamine, N-[2-[2-(dimethylamino)ethoxy]ethyl]-N-methyl-"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "1,3-Propanediamine, N-[2-[2-(dimethylamino)ethoxy]ethyl]-N-methyl-"
        ]
      },
      "attested_by": {
        "1,3-Propanediamine, N-[2-[2-(dimethylamino)ethoxy]ethyl]-N-methyl-": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        203.33
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CN(C)CCOCCN(C)CCCN"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CN(C)CCOCCN(C)CCCN"
          ]
        }
      ],
      "attested_by": {
        "203.33": [
          "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": [
        203.199762
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CN(C)CCOCCN(C)CCCN"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CN(C)CCOCCN(C)CCCN"
          ]
        }
      ],
      "attested_by": {
        "203.199762": [
          "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=J2.400.581J",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:18945537;CAS:189253-72-3"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[189253-72-3]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=189253-72-3",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:18945537;CAS:189253-72-3"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[189253-72-3]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID001019355",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:18945537;CAS:189253-72-3"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[189253-72-3]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/18945537",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:18945537;CAS:189253-72-3"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[189253-72-3]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q126604827",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:18945537;CAS:189253-72-3"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[189253-72-3]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "0cebccb6-ae8e-40dd-8496-3d1f3889023f",
    "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": [
        "189253-72-3"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=189253-72-3"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=189253-72-3"
        }
      ],
      "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": [
        "470-720-1"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=470-720-1"
      ],
      "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.