Consensus flow list

Identity

Type
Neutral molecule
CAS
126877-05-2
EC
403-960-2
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 2-(ethyloxy)ethyl {[4-(2,6-dioxo-7-phenyl-2,6-dihydrofuro[2,3-f][1]benzofuran-3-yl)phenyl]oxy}acetate

Alternative labels

2

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string QGKOHCNUOUEHPK-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C28H22O8/c1-2-32-12-13-33-24(29)16-34-19-10-8-18(9-11-19)26-21-15-22-20(14-23(21)36-28(26)31)25(27(30)35-22)17-6-4-3-5-7-17/h3-11,14-15H,2,12-13,16H2,1H3
IUPAC name chemrof:IUPAC_name 2-(ethyloxy)ethyl {[4-(2,6-dioxo-7-phenyl-2,6-dihydrofuro[2,3-f][1]benzofuran-3-yl)phenyl]oxy}acetate
Molecular formula chemrof:molecular_formula C28H22O8
Molecular mass chemrof:molecular_mass 486.476
Monoisotopic mass chemrof:monoisotopic_mass 486.131468
SMILES string chemrof:smiles_string CCOCCOC(=O)COc1ccc(C2=c3cc4c(cc3OC2=O)=C(c2ccccc2)C(=O)O4)cc1

Known URLs

4

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=126877-05-2 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID101108977 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/15333360 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q126604426 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
1797d493-2126-4a0d-afbd-976d775de03b Environmental → Air → Aircraft cruise height EF 3.1 kg 2
48bf3232-0dfb-444f-b237-0f0fd9c92e7a Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
83745077-eea1-4abf-9487-5a7869680891 Environmental → Air → Indoor EF 3.1 kg 2
4d96462a-ad6f-4f2d-ac21-3732af106327 Environmental → Air → Long-term EF 3.1 kg 0
53ac0828-6fd9-4f37-b611-8d1dcf65a0a2 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
8450ecad-6aba-4935-9163-555b74acaf54 Environmental → Air → Unknown EF 3.1 kg 2
92a0ed8f-8d02-46a5-b7a2-d607d7980254 Environmental → Ground → Agricultural EF 3.1 kg 2
78f5f9d2-d0c3-4b3a-81cf-3b39a2f50576 Environmental → Ground → Non-agricultural EF 3.1 kg 2
06bf51b6-3c81-453a-a272-384ea68e405e Environmental → Ground → Unknown EF 3.1 kg 2
493630c4-52d0-4ab5-a7fd-99e6ac9b0b57 Environmental → Water → Long-term EF 3.1 kg 0
2fd4e3b6-1858-451c-9849-e9e474b48f3b Environmental → Water → Ocean EF 3.1 kg 2
458341fc-bc98-4303-a9d5-3666b8e9c171 Environmental → Water → Surface water EF 3.1 kg 2
d4f55c78-6f3f-4cd8-8bd2-7fc0e245c11f 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-2efc932d36c75c85",
  "prefLabel": [
    {
      "@value": "2-(ethyloxy)ethyl {[4-(2,6-dioxo-7-phenyl-2,6-dihydrofuro[2,3-f][1]benzofuran-3-yl)phenyl]oxy}acetate",
      "@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": "Acetic acid, [4-(2,6-dihydro-2,6-dioxo-7-phenylbenzo[1,2-b:4,5-b′]difuran-3-yl)phenoxy]-, 2-ethoxyethyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Benzo[1,2-b:4,5-b′]difuran, acetic acid deriv.",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "https://commonchemistry.cas.org/detail?cas_rn=126877-05-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
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      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C28H22O8"
      ],
      "attested_by": {
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      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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        },
        {
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      ]
    },
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        "QGKOHCNUOUEHPK-UHFFFAOYSA-N"
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      "provenance": [
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          ]
        },
        {
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    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
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      ],
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          ]
        },
        {
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      ],
      "attested_by": {
        "InChI=1S/C28H22O8/c1-2-32-12-13-33-24(29)16-34-19-10-8-18(9-11-19)26-21-15-22-20(14-23(21)36-28(26)31)25(27(30)35-22)17-6-4-3-5-7-17/h3-11,14-15H,2,12-13,16H2,1H3": [
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    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "2-(ethyloxy)ethyl {[4-(2,6-dioxo-7-phenyl-2,6-dihydrofuro[2,3-f][1]benzofuran-3-yl)phenyl]oxy}acetate"
      ],
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ]
      },
      "attested_by": {
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          "opsin_iupac"
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      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        486.476
      ],
      "provenance": [
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ]
        }
      ],
      "attested_by": {
        "486.476": [
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          "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": [
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      ],
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        ]
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  },
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  ],
  "created_from": {
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    "seed_uuid": "06bf51b6-3c81-453a-a272-384ea68e405e",
    "seed_source": "EF 3.1",
    "semantic_typing": {
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      "reason": "",
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  },
  "classifications": {
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      "rdfs:seeAlso": [
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  "@type": [
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}

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