Consensus flow list

Identity

Type
NeutralMolecule
CAS
140921-24-0
EC
411-700-4, 925-259-5
Origin
EF 3.1 hybrid_name_cas_v1
Changes
93 across every transformer

Structure

Structure diagram for 1,6-hexanediyl-bis(2-(2-(1-ethylpentyl)-3-oxazolidinyl)ethyl)carbamate

Alternative labels

3

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string GLHIIWCTJKBGGM-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C32H62N4O6/c1-5-9-15-27(7-3)29-35(19-23-39-29)21-25-41-31(37)33-17-13-11-12-14-18-34-32(38)42-26-22-36-20-24-40-30(36)28(8-4)16-10-6-2/h27-30H,5-26H2,1-4H3,(H,33,37)(H,34,38)
IUPAC name chemrof:IUPAC_name Carbamic acid, 1,6-hexanediylbis-, bis[2-[2-(1-ethylpentyl)-3-oxazolidinyl]ethyl] ester
Molecular formula chemrof:molecular_formula C32H62N4O6
Molecular mass chemrof:molecular_mass 598.87
Monoisotopic mass chemrof:monoisotopic_mass 598.466936
SMILES string chemrof:smiles_string CCCCC(CC)C1OCCN1CCOC(=O)NCCCCCCNC(=O)OCCN1CCOC1C(CC)CCCC

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=140921-24-0 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.101.112 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.121.093 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID10869908 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/S919478M3J enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J3.782.002D enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/14993651 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27289068 enrich_references.pubchem_identifier_url

Elementary flows

26
Flow Context Source Unit CFs
846e8ce4-3bc2-469f-be64-cd900528f69d Environmental → Air → Aircraft cruise height EF 3.1 kg 4
b0c3d94c-a4c5-4416-b804-a05b99f12ad1 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
fe326cbf-1031-46f7-96d1-8b061edc46e1 Environmental → Air → Indoor EF 3.1 kg 4
5091a520-b654-4d99-83c3-996abd742561 Environmental → Air → Long-term EF 3.1 kg 0
2667d324-edee-4602-bd77-0bb780a213d5 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
ec44e84f-47a4-4c87-9a2d-989fc5a76ff1 Environmental → Air → Unknown EF 3.1 kg 4
6c7e860b-c5b4-4cae-b5d8-fc204aef3e8f Environmental → Ground → Agricultural EF 3.1 kg 4
ea712464-aef6-4ca3-bf36-09cff4936001 Environmental → Ground → Non-agricultural EF 3.1 kg 4
88366854-c17e-4b58-99e7-caa296d34eb4 Environmental → Ground → Unknown EF 3.1 kg 4
5fde457a-9cd0-4d6d-a720-e0c34b7f0148 Environmental → Water → Long-term EF 3.1 kg 0
e4c2448a-8026-481e-a3a9-b1841896ac0f Environmental → Water → Ocean EF 3.1 kg 4
0609994c-648e-4dbb-aedd-3cb1957aed0a Environmental → Water → Surface water EF 3.1 kg 4
df86d1d3-8b80-4aa7-acc1-820c1f29fd79 Environmental → Water → Unknown EF 3.1 kg 4
a52dcdf2-4ab9-4729-9a79-2049d58eddce deprecated Environmental → Air → Aircraft cruise height EF 3.1 kg 2
26f8ee6e-638a-487c-bd7c-9d2c13ee359c deprecated Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
afb4ca5d-fb90-4a01-9741-335722f212e3 deprecated Environmental → Air → Indoor EF 3.1 kg 2
8c5f6ff1-1729-4f14-a5b0-c4aa1a8a2b09 deprecated Environmental → Air → Long-term EF 3.1 kg 0
4d72a9ea-f1be-49bc-87be-3c3038f6cc53 deprecated Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
84482e6b-7a07-49b3-86be-5200148d0b2f deprecated Environmental → Air → Unknown EF 3.1 kg 2
b2e35b7b-decc-4f54-8093-c78e70ba49ab deprecated Environmental → Ground → Agricultural EF 3.1 kg 2
be9b22ef-cd83-47e9-bf7e-87be9d654a22 deprecated Environmental → Ground → Non-agricultural EF 3.1 kg 2
cfd6f035-fd08-4422-9e95-4bcafdabdabb deprecated Environmental → Ground → Unknown EF 3.1 kg 2
d567f8ba-1f02-4027-9072-077fb51e751c deprecated Environmental → Water → Long-term EF 3.1 kg 0
d5b364f7-cb90-4394-a20c-9681eafec2e2 deprecated Environmental → Water → Ocean EF 3.1 kg 2
521e9528-4e5b-4cb6-b776-8472317379d4 deprecated Environmental → Water → Surface water EF 3.1 kg 2
37033cae-1903-40cd-98a0-379b4dfd032e deprecated Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (93 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-6eaf8f56a17ea152",
  "prefLabel": [
    {
      "@value": "1,6-hexanediyl-bis(2-(2-(1-ethylpentyl)-3-oxazolidinyl)ethyl)carbamate",
      "@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": "C,C′-Bis[2-[2-(1-ethylpentyl)-3-oxazolidinyl]ethyl] N,N′-1,6-hexanediylbis[carbamate]",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:140921-24-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=140921-24-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Carbamic acid, 1,6-hexanediylbis-, bis[2-[2-(1-ethylpentyl)-3-oxazolidinyl]ethyl] ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:140921-24-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=140921-24-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Carbamic acid, N,N′-1,6-hexanediylbis-, C,C′-bis[2-[2-(1-ethylpentyl)-3-oxazolidinyl]ethyl] ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:140921-24-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=140921-24-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C32H62N4O6"
      ],
      "attested_by": {
        "C32H62N4O6": [
          "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:14993651"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCC(CC)C1OCCN1CCOC(=O)NCCCCCCNC(=O)OCCN1CCOC1C(CC)CCCC"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "GLHIIWCTJKBGGM-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "GLHIIWCTJKBGGM-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:14993651"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCC(CC)C1OCCN1CCOC(=O)NCCCCCCNC(=O)OCCN1CCOC1C(CC)CCCC"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CCCCC(CC)C1OCCN1CCOC(=O)NCCCCCCNC(=O)OCCN1CCOC1C(CC)CCCC"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Carbamic acid, 1,6-hexanediylbis-, bis[2-[2-(1-ethylpentyl)-3-oxazolidinyl]ethyl] ester"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCC(CC)C1OCCN1CCOC(=O)NCCCCCCNC(=O)OCCN1CCOC1C(CC)CCCC"
          ]
        }
      ],
      "attested_by": {
        "CCCCC(CC)C1OCCN1CCOC(=O)NCCCCCCNC(=O)OCCN1CCOC1C(CC)CCCC": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C32H62N4O6/c1-5-9-15-27(7-3)29-35(19-23-39-29)21-25-41-31(37)33-17-13-11-12-14-18-34-32(38)42-26-22-36-20-24-40-30(36)28(8-4)16-10-6-2/h27-30H,5-26H2,1-4H3,(H,33,37)(H,34,38)"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Carbamic acid, 1,6-hexanediylbis-, bis[2-[2-(1-ethylpentyl)-3-oxazolidinyl]ethyl] ester"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCC(CC)C1OCCN1CCOC(=O)NCCCCCCNC(=O)OCCN1CCOC1C(CC)CCCC"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C32H62N4O6/c1-5-9-15-27(7-3)29-35(19-23-39-29)21-25-41-31(37)33-17-13-11-12-14-18-34-32(38)42-26-22-36-20-24-40-30(36)28(8-4)16-10-6-2/h27-30H,5-26H2,1-4H3,(H,33,37)(H,34,38)": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "Carbamic acid, 1,6-hexanediylbis-, bis[2-[2-(1-ethylpentyl)-3-oxazolidinyl]ethyl] ester"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "Carbamic acid, 1,6-hexanediylbis-, bis[2-[2-(1-ethylpentyl)-3-oxazolidinyl]ethyl] ester"
        ]
      },
      "attested_by": {
        "Carbamic acid, 1,6-hexanediylbis-, bis[2-[2-(1-ethylpentyl)-3-oxazolidinyl]ethyl] ester": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        598.87
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCC(CC)C1N(CCO1)CCOC(=O)NCCCCCCNC(=O)OCCN2CCOC2C(CC)CCCC"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCC(CC)C1OCCN1CCOC(=O)NCCCCCCNC(=O)OCCN1CCOC1C(CC)CCCC"
          ]
        }
      ],
      "attested_by": {
        "598.87": [
          "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": [
        598.466936
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCC(CC)C1N(CCO1)CCOC(=O)NCCCCCCNC(=O)OCCN2CCOC2C(CC)CCCC"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCC(CC)C1OCCN1CCOC(=O)NCCCCCCNC(=O)OCCN1CCOC1C(CC)CCCC"
          ]
        }
      ],
      "attested_by": {
        "598.466936": [
          "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=J3.782.002D",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:14993651;CAS:140921-24-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[140921-24-0]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.101.112",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:14993651;CAS:140921-24-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[140921-24-0]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.121.093",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:14993651;CAS:140921-24-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[140921-24-0]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=140921-24-0",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:14993651;CAS:140921-24-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[140921-24-0]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID10869908",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:14993651;CAS:140921-24-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[140921-24-0]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/S919478M3J",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:14993651;CAS:140921-24-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[140921-24-0]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/14993651",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:14993651;CAS:140921-24-0"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[140921-24-0]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q27289068",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:14993651;CAS:140921-24-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[140921-24-0]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "0609994c-648e-4dbb-aedd-3cb1957aed0a",
    "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": [
        "140921-24-0"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=140921-24-0"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=140921-24-0"
        }
      ],
      "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": [
        "411-700-4",
        "925-259-5"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=411-700-4",
        "https://echa.europa.eu/search-for-chemicals?query=925-259-5"
      ],
      "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.