Consensus flow list

Identity

Type
NeutralMolecule
CAS
115895-09-5
EC
404-740-9
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for Ethyl 3,5-dichloro-4-hexadecyloxycarbonyloxybenzoate

Alternative labels

2

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string DFMGMJBWBQNZNK-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C26H40Cl2O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-32-26(30)33-24-22(27)19-21(20-23(24)28)25(29)31-4-2/h19-20H,3-18H2,1-2H3
IUPAC name chemrof:IUPAC_name Ethyl 3,5-dichloro-4-hexadecyloxycarbonyloxybenzoate
Molecular formula chemrof:molecular_formula C26H40Cl2O5
Molecular mass chemrof:molecular_mass 503.507
Monoisotopic mass chemrof:monoisotopic_mass 502.22528
SMILES string chemrof:smiles_string CCCCCCCCCCCCCCCCOC(=O)Oc1c(Cl)cc(C(=O)OCC)cc1Cl

Known URLs

7

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=115895-09-5 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.100.634 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.124.552 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID80888883 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J200.503D enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/15131568 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q82868640 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
223b330d-27e7-4425-9a16-b2f97e29e9e1 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
fa6912dc-3ae4-412e-afcc-300c8bb26507 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
208c83ae-7b47-4b69-8c33-3c8f921a9b15 Environmental → Air → Indoor EF 3.1 kg 2
c079e629-a298-48bc-bb16-8b8cd5a18770 Environmental → Air → Long-term EF 3.1 kg 0
56082e76-375e-4c61-a407-b9215cde328b Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
019df6b5-a54d-453b-a06d-dd0e1ccd4297 Environmental → Air → Unknown EF 3.1 kg 2
30f0593d-aa04-4518-8224-53be1347f838 Environmental → Ground → Agricultural EF 3.1 kg 2
69e67224-efc2-41a1-950c-da8dfd012b98 Environmental → Ground → Non-agricultural EF 3.1 kg 2
18440a9a-4f2d-4dfc-a5da-ba0b7768bc7d Environmental → Ground → Unknown EF 3.1 kg 2
8a1d8972-83cb-4e05-8bdd-8ceed133be68 Environmental → Water → Long-term EF 3.1 kg 0
bcb2f84d-c84a-409b-93d2-484942db4577 Environmental → Water → Ocean EF 3.1 kg 2
5f48533d-f31d-4351-835b-8bce83cb33db Environmental → Water → Surface water EF 3.1 kg 2
afd38646-28d8-4688-91ed-ac2bb337a6e3 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-a052c5b9b090dd9c",
  "prefLabel": [
    {
      "@value": "Ethyl 3,5-dichloro-4-hexadecyloxycarbonyloxybenzoate",
      "@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": "Benzoic acid, 3,5-dichloro-4-[[(hexadecyloxy)carbonyl]oxy]-, ethyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:115895-09-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=115895-09-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Ethyl 3,5-dichloro-4-[[(hexadecyloxy)carbonyl]oxy]benzoate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:115895-09-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=115895-09-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C26H40Cl2O5"
      ],
      "attested_by": {
        "C26H40Cl2O5": [
          "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:15131568"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCCCCCCCCCOC(=O)Oc1c(Cl)cc(C(=O)OCC)cc1Cl"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "DFMGMJBWBQNZNK-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "DFMGMJBWBQNZNK-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:15131568"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCCCCCCCCCOC(=O)Oc1c(Cl)cc(C(=O)OCC)cc1Cl"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CCCCCCCCCCCCCCCCOC(=O)Oc1c(Cl)cc(C(=O)OCC)cc1Cl"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Ethyl 3,5-dichloro-4-hexadecyloxycarbonyloxybenzoate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCCCCCCCCCOC(=O)Oc1c(Cl)cc(C(=O)OCC)cc1Cl"
          ]
        }
      ],
      "attested_by": {
        "CCCCCCCCCCCCCCCCOC(=O)Oc1c(Cl)cc(C(=O)OCC)cc1Cl": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C26H40Cl2O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-32-26(30)33-24-22(27)19-21(20-23(24)28)25(29)31-4-2/h19-20H,3-18H2,1-2H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Ethyl 3,5-dichloro-4-hexadecyloxycarbonyloxybenzoate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCCCCCCCCCOC(=O)Oc1c(Cl)cc(C(=O)OCC)cc1Cl"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C26H40Cl2O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-32-26(30)33-24-22(27)19-21(20-23(24)28)25(29)31-4-2/h19-20H,3-18H2,1-2H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "Ethyl 3,5-dichloro-4-hexadecyloxycarbonyloxybenzoate"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "Ethyl 3,5-dichloro-4-hexadecyloxycarbonyloxybenzoate"
        ]
      },
      "attested_by": {
        "Ethyl 3,5-dichloro-4-hexadecyloxycarbonyloxybenzoate": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        503.507
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCCCCCCCCCOC(=O)OC1=C(C=C(C=C1Cl)C(=O)OCC)Cl"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCCCCCCCCCOC(=O)Oc1c(Cl)cc(C(=O)OCC)cc1Cl"
          ]
        }
      ],
      "attested_by": {
        "503.507": [
          "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": [
        502.22528
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCCCCCCCCCOC(=O)OC1=C(C=C(C=C1Cl)C(=O)OCC)Cl"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCCCCCCCCCOC(=O)Oc1c(Cl)cc(C(=O)OCC)cc1Cl"
          ]
        }
      ],
      "attested_by": {
        "502.22528": [
          "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=J200.503D",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:15131568;CAS:115895-09-5"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[115895-09-5]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.100.634",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:15131568;CAS:115895-09-5"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[115895-09-5]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.124.552",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:15131568;CAS:115895-09-5"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[115895-09-5]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=115895-09-5",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:15131568;CAS:115895-09-5"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[115895-09-5]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID80888883",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:15131568;CAS:115895-09-5"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[115895-09-5]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/15131568",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:15131568;CAS:115895-09-5"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[115895-09-5]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q82868640",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:15131568;CAS:115895-09-5"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[115895-09-5]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "019df6b5-a54d-453b-a06d-dd0e1ccd4297",
    "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": [
        "115895-09-5"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=115895-09-5"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=115895-09-5"
        }
      ],
      "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": [
        "404-740-9"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=404-740-9"
      ],
      "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"
  ]
}

Keyboard

?
Show or hide this map
Esc
Close

More as the sections are built.