Brightway Flows 1.0
GitHub

Cycloheptane

fo-4755c7ac49d6e1fb

Identity

Type
Neutral molecule
CAS
291-64-5
EC
206-030-2
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for Cycloheptane

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string DMEGYFMYUHOHGS-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C7H14/c1-2-4-6-7-5-3-1/h1-7H2
IUPAC name chemrof:IUPAC_name Cycloheptane
Molecular formula chemrof:molecular_formula C7H14
Molecular mass chemrof:molecular_mass 98.189
Monoisotopic mass chemrof:monoisotopic_mass 98.10955
SMILES string chemrof:smiles_string C1CCCCCC1

Known URLs

11

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=291-64-5 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.005.483 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID0074269 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=5164 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL453194 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/VTZ53P34JA enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J43.272E enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/9265 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#2241 enrich_references.pubchem_identifier_url
Wikidata https://www.wikidata.org/wiki/Q423957 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Cycloheptane enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
59cf41e9-3c2c-464c-975f-00be9de7d01d Environmental → Air → Aircraft cruise height EF 3.1 kg 2
faab3837-a9da-45e9-84c1-def85c3e17e3 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
c00eacdb-9937-4207-91c9-c7e2e7ba62f5 Environmental → Air → Indoor EF 3.1 kg 2
87a8ac84-1986-4074-b83f-bf95a8fce437 Environmental → Air → Long-term EF 3.1 kg 0
28d625ad-86f8-45c1-9fd3-1386e6d5920e Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
ab63ea81-9cf3-4694-b842-8759da5fd68c Environmental → Air → Unknown EF 3.1 kg 2
4ca40a60-b0ea-45b6-a5a8-7ece39036571 Environmental → Ground → Agricultural EF 3.1 kg 2
d475b495-71d0-4fc9-9153-b5cb365c4eac Environmental → Ground → Non-agricultural EF 3.1 kg 2
f91d8e47-96dd-43c6-94e9-b5c7b71b4ac3 Environmental → Ground → Unknown EF 3.1 kg 2
cf551f75-c436-428a-ad53-b5ce81c1bfe4 Environmental → Water → Long-term EF 3.1 kg 0
926f9eae-0efd-47dd-92c1-a90a14b2b1d4 Environmental → Water → Ocean EF 3.1 kg 2
7f7ccacd-7f21-4882-b2bb-d548bfbd0b5c Environmental → Water → Surface water EF 3.1 kg 2
0a28d2ef-8110-4d60-b116-7908f4d55e2d Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-4755c7ac49d6e1fb",
  "prefLabel": [
    {
      "@value": "Cycloheptane",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [],
  "properties": {
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      "@value": [
        "C7H14"
      ],
      "attested_by": {
        "C7H14": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
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          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
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          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "C1CCCCCC1"
          ]
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      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
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      "@value": [
        "DMEGYFMYUHOHGS-UHFFFAOYSA-N"
      ],
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      "rdfs:label": "InChIKey",
      "provenance": [
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    },
    "https://w3id.org/chemrof/smiles_string": {
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      "rdfs:label": "SMILES",
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      "attested_by": {
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        ]
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    },
    "https://w3id.org/chemrof/inchi2d_string": {
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      "rdfs:label": "InChI",
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      "provenance": [
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        },
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      ],
      "attested_by": {
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        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
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      "rdfs:label": "IUPAC name",
      "@value": [
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      ],
      "provenance": {
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      },
      "attested_by": {
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    },
    "https://w3id.org/chemrof/molecular_mass": {
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      "rdfs:label": "Molecular mass",
      "@value": [
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      "provenance": [
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          "prov:hadPrimarySource": [
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        },
        {
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          ]
        }
      ],
      "attested_by": {
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        ]
      },
      "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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      ],
      "provenance": [
        {
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        },
        {
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          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "C1CCCCCC1"
          ]
        }
      ],
      "attested_by": {
        "98.10955": [
          "rdkit_post_consensus",
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        ]
      },
      "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=J43.272E",
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      "provenance": {
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        "prov:wasAttributedTo": "brightway-flows",
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        "prov:wasDerivedFrom": "cas_numbers"
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    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID0074269",
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    },
    {
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    },
    {
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      "provenance": {
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  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "0a28d2ef-8110-4d60-b116-7908f4d55e2d",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
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      ],
      "provenance": {
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        "prov:wasAttributedTo": "brightway-flows",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
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      "@value": [
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      "rdfs:seeAlso": [
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      "http://www.w3.org/2004/02/skos/core#exactMatch": [
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      "provenance": {
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        "prov:hadPrimarySource": [
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        "prov:wasDerivedFrom": "ec_numbers"
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  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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