Consensus flow list

Bis[2-(2-isopropyl-1,3-oxazolidin-3-yl)ethyl] Hexane-1,6-diylbiscarbamate

fo-374b41a26693f1ed

Identity

Type
Neutral molecule
CAS
59719-67-4
EC
261-879-6
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for Bis[2-(2-isopropyl-1,3-oxazolidin-3-yl)ethyl] Hexane-1,6-diylbiscarbamate

Alternative labels

7

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string KQYKAMMEDGWORJ-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C24H46N4O6/c1-19(2)21-27(11-15-31-21)13-17-33-23(29)25-9-7-5-6-8-10-26-24(30)34-18-14-28-12-16-32-22(28)20(3)4/h19-22H,5-18H2,1-4H3,(H,25,29)(H,26,30)
IUPAC name chemrof:IUPAC_name Bis[2-(2-isopropyl-1,3-oxazolidin-3-yl)ethyl] Hexane-1,6-diylbiscarbamate
Molecular formula chemrof:molecular_formula C24H46N4O6
Molecular mass chemrof:molecular_mass 486.654
Monoisotopic mass chemrof:monoisotopic_mass 486.341735
SMILES string chemrof:smiles_string CC(C)C1OCCN1CCOC(=O)NCCCCCCNC(=O)OCCN1CCOC1C(C)C

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=59719-67-4 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.056.236 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID8044961 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3186530 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/SZT9EMC95J enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J342.550I enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/108381 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27289484 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
c34ed603-1824-4ac9-82d0-37b49e20683f Environmental → Air → Aircraft cruise height EF 3.1 kg 4
99065b56-a98f-4fdf-89d5-c758bc23bc0d Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
4a0cf30a-5ece-4288-9f81-c39258b6015b Environmental → Air → Indoor EF 3.1 kg 4
da6ed161-f41a-4c87-b007-70d9255b89e1 Environmental → Air → Long-term EF 3.1 kg 0
7b7c4b74-560d-43c4-86a3-c2b43fc7d047 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
1d1615c7-8b8f-494c-a3a8-be02523560de Environmental → Air → Unknown EF 3.1 kg 4
fc402df5-76b8-42ce-af39-72f1c260fca0 Environmental → Ground → Agricultural EF 3.1 kg 4
77fb1a3e-bf07-4373-bd62-17151ebe9bab Environmental → Ground → Non-agricultural EF 3.1 kg 4
a3bf8192-1260-4738-9561-6f49ab1703a1 Environmental → Ground → Unknown EF 3.1 kg 4
c019ec72-9524-4274-8669-4f858f5a5887 Environmental → Water → Long-term EF 3.1 kg 0
3f039c67-9d2d-4ae8-b568-b76712879684 Environmental → Water → Ocean EF 3.1 kg 4
5dbef9f6-a74f-46cf-9706-c4be698a6403 Environmental → Water → Surface water EF 3.1 kg 4
f6a03907-d7b6-4eb9-828b-ccede22fd7aa 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-374b41a26693f1ed",
  "prefLabel": [
    {
      "@value": "Bis[2-(2-isopropyl-1,3-oxazolidin-3-yl)ethyl] Hexane-1,6-diylbiscarbamate",
      "@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-Isopropyloxazolidin-3-yl)ethanol-hexamethylene 1,6-diisocyanate adduct (2:1)",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:59719-67-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=59719-67-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Carbamic acid, 1,6-hexanediylbis-, bis[2-[2-(1-methylethyl)-3-oxazolidinyl]ethyl] ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:59719-67-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=59719-67-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Carbamic acid, N,N′-1,6-hexanediylbis-, C,C′-bis[2-[2-(1-methylethyl)-3-oxazolidinyl]ethyl] ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:59719-67-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=59719-67-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Hardener OZ",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:59719-67-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=59719-67-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Hexamethylene diisocyanate diurethane with 2-isopropyl-3-(2-hydroxyethyl)oxazolidine",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:59719-67-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=59719-67-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Hexamethylene diisocyanate-2-isopropyl-3-(2-hydroxyethyl)oxazolidine adduct (1:2)",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:59719-67-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=59719-67-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "N-(2-Hydroxyethyl)-2-isopropyloxazolidine carbamate ester with hexamethylene diisocyanate (2:1)",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:59719-67-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=59719-67-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C24H46N4O6"
      ],
      "attested_by": {
        "C24H46N4O6": [
          "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:108381"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)C1OCCN1CCOC(=O)NCCCCCCNC(=O)OCCN1CCOC1C(C)C"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "KQYKAMMEDGWORJ-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "KQYKAMMEDGWORJ-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:108381"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)C1OCCN1CCOC(=O)NCCCCCCNC(=O)OCCN1CCOC1C(C)C"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CC(C)C1OCCN1CCOC(=O)NCCCCCCNC(=O)OCCN1CCOC1C(C)C"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Bis[2-(2-isopropyl-1,3-oxazolidin-3-yl)ethyl] Hexane-1,6-diylbiscarbamate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)C1OCCN1CCOC(=O)NCCCCCCNC(=O)OCCN1CCOC1C(C)C"
          ]
        }
      ],
      "attested_by": {
        "CC(C)C1OCCN1CCOC(=O)NCCCCCCNC(=O)OCCN1CCOC1C(C)C": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C24H46N4O6/c1-19(2)21-27(11-15-31-21)13-17-33-23(29)25-9-7-5-6-8-10-26-24(30)34-18-14-28-12-16-32-22(28)20(3)4/h19-22H,5-18H2,1-4H3,(H,25,29)(H,26,30)"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Bis[2-(2-isopropyl-1,3-oxazolidin-3-yl)ethyl] Hexane-1,6-diylbiscarbamate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)C1OCCN1CCOC(=O)NCCCCCCNC(=O)OCCN1CCOC1C(C)C"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C24H46N4O6/c1-19(2)21-27(11-15-31-21)13-17-33-23(29)25-9-7-5-6-8-10-26-24(30)34-18-14-28-12-16-32-22(28)20(3)4/h19-22H,5-18H2,1-4H3,(H,25,29)(H,26,30)": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "Bis[2-(2-isopropyl-1,3-oxazolidin-3-yl)ethyl] Hexane-1,6-diylbiscarbamate"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "Bis[2-(2-isopropyl-1,3-oxazolidin-3-yl)ethyl] Hexane-1,6-diylbiscarbamate"
        ]
      },
      "attested_by": {
        "Bis[2-(2-isopropyl-1,3-oxazolidin-3-yl)ethyl] Hexane-1,6-diylbiscarbamate": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        486.654
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)C1N(CCO1)CCOC(=O)NCCCCCCNC(=O)OCCN2CCOC2C(C)C"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)C1OCCN1CCOC(=O)NCCCCCCNC(=O)OCCN1CCOC1C(C)C"
          ]
        }
      ],
      "attested_by": {
        "486.654": [
          "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": [
        486.341735
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)C1N(CCO1)CCOC(=O)NCCCCCCNC(=O)OCCN2CCOC2C(C)C"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)C1OCCN1CCOC(=O)NCCCCCCNC(=O)OCCN1CCOC1C(C)C"
          ]
        }
      ],
      "attested_by": {
        "486.341735": [
          "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=J342.550I",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:108381;CAS:59719-67-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[59719-67-4]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.056.236",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:108381;CAS:59719-67-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[59719-67-4]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=59719-67-4",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "59719-67-4"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID8044961",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:108381;CAS:59719-67-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[59719-67-4]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/SZT9EMC95J",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:108381;CAS:59719-67-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[59719-67-4]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/108381",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:108381;CAS:59719-67-4"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[59719-67-4]"
      }
    },
    {
      "@id": "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3186530",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:108381;CAS:59719-67-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[59719-67-4]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q27289484",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:108381;CAS:59719-67-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[59719-67-4]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "1d1615c7-8b8f-494c-a3a8-be02523560de",
    "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": [
        "59719-67-4"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=59719-67-4"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=59719-67-4"
        }
      ],
      "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": [
        "261-879-6"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=261-879-6"
      ],
      "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.