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1,6,7-trimethylnaphthalene

fo-216aad801e7196a8

Identity

Type
Neutral molecule
CAS
2245-38-7
EC
218-833-5
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 1,6,7-trimethylnaphthalene

Alternative labels

2

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string JBXULKRNHAQMAS-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C13H14/c1-9-5-4-6-12-7-10(2)11(3)8-13(9)12/h4-8H,1-3H3
IUPAC name chemrof:IUPAC_name 1,6,7-trimethylnaphthalene
Molecular formula chemrof:molecular_formula C13H14
Molecular mass chemrof:molecular_mass 170.255
Monoisotopic mass chemrof:monoisotopic_mass 170.10955
SMILES string chemrof:smiles_string Cc1cc2cccc(C)c2cc1C

Known URLs

10

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=2245-38-7 enrich_references.pubchem_identifier_url
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:89809 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.017.122 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID7062291 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=89511 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/4WC055TBJ9 enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0059701 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J102.297K enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/16732 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q27161997 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
a5aae890-fc11-4ef2-9a4d-4d5eec36ad0a Environmental → Air → Aircraft cruise height EF 3.1 kg 2
b762a453-7362-46da-94d5-91cf5e3e8511 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
73a949be-ef2d-40e4-8ae5-0b6c37481643 Environmental → Air → Indoor EF 3.1 kg 2
deb72947-4293-4e57-b9bd-dea1ddc391a8 Environmental → Air → Long-term EF 3.1 kg 0
ed8d884d-8795-4711-b1b0-da3733f90e6e Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
acf056b2-fc59-4460-bc6f-95aa2c24f812 Environmental → Air → Unknown EF 3.1 kg 2
047cf298-9f44-469a-9117-76a49e0b5293 Environmental → Ground → Agricultural EF 3.1 kg 2
5e6b2469-8a9e-4eee-8878-419799cc92d0 Environmental → Ground → Non-agricultural EF 3.1 kg 2
f87a5739-1a16-44b3-8a78-92180864e23f Environmental → Ground → Unknown EF 3.1 kg 2
23507afe-f0b7-480f-b11a-4adfcb75365a Environmental → Water → Long-term EF 3.1 kg 0
dddfe01d-9c63-435d-b30f-4ec759003be0 Environmental → Water → Ocean EF 3.1 kg 2
42481339-160f-4df7-bfea-f06add7fbfa0 Environmental → Water → Surface water EF 3.1 kg 2
599b885c-f6e9-4315-b156-741694e8831d Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-216aad801e7196a8",
  "prefLabel": [
    {
      "@value": "1,6,7-trimethylnaphthalene",
      "@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": "2,3,5-Trimethylnaphthalene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:2245-38-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=2245-38-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Naphthalene, 1,6,7-trimethyl-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:2245-38-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=2245-38-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
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      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C13H14"
      ],
      "attested_by": {
        "C13H14": [
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          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
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          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Cc1cc2cccc(C)c2cc1C"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "JBXULKRNHAQMAS-UHFFFAOYSA-N"
      ],
      "attested_by": {
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      "rdfs:label": "InChIKey",
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      ]
    },
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    "https://w3id.org/chemrof/inchi2d_string": {
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      "provenance": [
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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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        ]
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      "attested_by": {
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        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
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      "rdfs:label": "Molecular mass",
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      ],
      "provenance": [
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          "prov:wasAttributedTo": "consensus-flow-list",
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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",
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      ],
      "provenance": [
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          "prov:wasAttributedTo": "consensus-flow-list",
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          ]
        },
        {
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          "prov:hadPrimarySource": [
            "Cc1cc2cccc(C)c2cc1C"
          ]
        }
      ],
      "attested_by": {
        "170.10955": [
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        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[2245-38-7]"
      }
    },
    {
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        "prov:wasDerivedFrom": "pubchem.identifiers[2245-38-7]"
      }
    },
    {
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    {
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    },
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    },
    {
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        "prov:wasDerivedFrom": "pubchem.by_cas[2245-38-7]"
      }
    },
    {
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      }
    },
    {
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      "provenance": {
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        "prov:wasDerivedFrom": "pubchem.identifiers[2245-38-7]"
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    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "047cf298-9f44-469a-9117-76a49e0b5293",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
        "https://w3id.org/chemrof/NeutralMolecule"
      ],
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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      }
    }
  },
  "classifications": {
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      "@value": [
        "2245-38-7"
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      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=2245-38-7"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
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      ],
      "provenance": {
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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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