Consensus flow list

Identity

Type
Neutral molecule
CAS
1315251-11-6
EC
801-093-8
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 7,7,8,9,9-pentamethyl-6,7,8,9-tetrahydro-5h-cyclopenta[h]quinazoline

Alternative labels

2

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string YVFVTDLZSKSFCQ-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C16H22N2/c1-10-15(2,3)12-7-6-11-8-17-9-18-14(11)13(12)16(10,4)5/h8-10H,6-7H2,1-5H3
IUPAC name chemrof:IUPAC_name 7,7,8,9,9-pentamethyl-6,7,8,9-tetrahydro-5h-cyclopenta[h]quinazoline
Molecular formula chemrof:molecular_formula C16H22N2
Molecular mass chemrof:molecular_mass 242.366
Monoisotopic mass chemrof:monoisotopic_mass 242.178299
SMILES string chemrof:smiles_string CC1C(C)(C)C2=C(c3ncncc3CC2)C1(C)C

Known URLs

5

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=1315251-11-6 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.227.675 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID70889288 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/68162365 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q82869132 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
a37826cc-ab18-41cf-991f-3272a1f82bc0 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
3fe13711-eb5c-4b14-8276-9a22ab21ff07 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
9bc8490d-4884-4725-9bc1-7668fdb59af9 Environmental → Air → Indoor EF 3.1 kg 2
d988e027-edac-4cc6-8f13-2a9e6ecdc875 Environmental → Air → Long-term EF 3.1 kg 0
2cacf364-8ed9-445a-b4bd-64a116e613c5 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
94fb0f41-da9f-42d5-be45-36410d1bb35b Environmental → Air → Unknown EF 3.1 kg 2
9be9492d-ebfb-4188-bbf7-4ca67ea109aa Environmental → Ground → Agricultural EF 3.1 kg 2
4d0c4c95-70f0-4b43-932b-37926ba90cdb Environmental → Ground → Non-agricultural EF 3.1 kg 2
5c4fc45d-2689-4ff5-bd23-e538e7759d6c Environmental → Ground → Unknown EF 3.1 kg 2
c48fe551-db55-4354-845f-e934d5a27d6b Environmental → Water → Long-term EF 3.1 kg 0
cce2cb77-6760-4c91-a797-b61d55c5c701 Environmental → Water → Ocean EF 3.1 kg 2
3bb9ed47-b8bf-485a-8204-316737fe7362 Environmental → Water → Surface water EF 3.1 kg 2
3525adcd-65b2-4d10-9113-9b31b93f7bbb 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-08f0dd0d1af95fa0",
  "prefLabel": [
    {
      "@value": "7,7,8,9,9-pentamethyl-6,7,8,9-tetrahydro-5h-cyclopenta[h]quinazoline",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "bootstrap_labels",
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        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "5H-Cyclopenta[h]quinazoline, 6,7,8,9-tetrahydro-7,7,8,9,9-pentamethyl-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=1315251-11-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "6,7,8,9-Tetrahydro-7,7,8,9,9-pentamethyl-5H-cyclopenta[h]quinazoline",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C16H22N2"
      ],
      "attested_by": {
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          "enrich_references.pubchem_semantic",
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        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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        },
        {
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    },
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      },
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    },
    "https://w3id.org/chemrof/smiles_string": {
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      "rdfs:label": "SMILES",
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      "provenance": [
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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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      ],
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        },
        {
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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",
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      ],
      "provenance": {
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        ]
      },
      "attested_by": {
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      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        242.366
      ],
      "provenance": [
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          "prov:hadPrimarySource": [
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          ]
        }
      ],
      "attested_by": {
        "242.366": [
          "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": [
        242.178299
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
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        },
        {
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          ]
        }
      ],
      "attested_by": {
        "242.178299": [
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        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
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  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "2cacf364-8ed9-445a-b4bd-64a116e613c5",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
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      "provenance": {
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  },
  "classifications": {
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      "rdfs:seeAlso": [
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      "http://www.w3.org/2004/02/skos/core#exactMatch": [
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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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