Consensus flow list

Identity

Type
Neutral molecule
CAS
613-12-7
EC
210-329-3
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 2-methylanthracene

Alternative labels

1

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string GYMFBYTZOGMSQJ-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C15H12/c1-11-6-7-14-9-12-4-2-3-5-13(12)10-15(14)8-11/h2-10H,1H3
IUPAC name chemrof:IUPAC_name 2-methylanthracene
Molecular formula chemrof:molecular_formula C15H12
Molecular mass chemrof:molecular_mass 192.261
Monoisotopic mass chemrof:monoisotopic_mass 192.0939
SMILES string chemrof:smiles_string Cc1ccc2cc3ccccc3cc2c1

Known URLs

9

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=613-12-7 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.009.392 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID8060616 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=87376 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1797266 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/6C868JOV4A enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J55.376J enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/11936 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q21198615 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
f16a2711-305d-4235-930c-737aec2a7b64 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
93d7121d-289b-46c8-ba1a-1a18a8434ac8 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
ddcf72be-1538-42fa-9eca-cddf9f1f084d Environmental → Air → Indoor EF 3.1 kg 2
40c592a1-87c7-481a-b002-d8a9e6ff6e3f Environmental → Air → Long-term EF 3.1 kg 0
8175c740-2eee-485b-a351-97f0ba40d6c2 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
9b7bffe3-9406-45da-89cf-ce8999a83f8f Environmental → Air → Unknown EF 3.1 kg 2
d3aa63f3-63bc-411e-b0be-b1a7d8bdf40f Environmental → Ground → Agricultural EF 3.1 kg 2
82b24531-de29-4ecc-8fcd-ef42801b6284 Environmental → Ground → Non-agricultural EF 3.1 kg 2
bafd3c61-c800-405c-9897-10bffb8bd41f Environmental → Ground → Unknown EF 3.1 kg 2
b81d88ae-16db-4593-b392-762cbbcabbd9 Environmental → Water → Long-term EF 3.1 kg 0
d306ebdc-a6c7-4ce5-a041-7c9ca13c66d1 Environmental → Water → Ocean EF 3.1 kg 2
c7d2b835-bd54-4c85-8942-cd54c49dcbe1 Environmental → Water → Surface water EF 3.1 kg 2
26bffc41-0ea6-4146-a440-7872d7791b2f 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-68af2e0dcae5b866",
  "prefLabel": [
    {
      "@value": "2-methylanthracene",
      "@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": "Anthracene, 2-methyl-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:613-12-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=613-12-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C15H12"
      ],
      "attested_by": {
        "C15H12": [
          "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:11936"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Cc1ccc2cc3ccccc3cc2c1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "GYMFBYTZOGMSQJ-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "GYMFBYTZOGMSQJ-UHFFFAOYSA-N": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
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          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Cc1ccc2cc3ccccc3cc2c1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "Cc1ccc2cc3ccccc3cc2c1"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "2-methylanthracene"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Cc1ccc2cc3ccccc3cc2c1"
          ]
        }
      ],
      "attested_by": {
        "Cc1ccc2cc3ccccc3cc2c1": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C15H12/c1-11-6-7-14-9-12-4-2-3-5-13(12)10-15(14)8-11/h2-10H,1H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "2-methylanthracene"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Cc1ccc2cc3ccccc3cc2c1"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C15H12/c1-11-6-7-14-9-12-4-2-3-5-13(12)10-15(14)8-11/h2-10H,1H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "2-methylanthracene"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "2-methylanthracene"
        ]
      },
      "attested_by": {
        "2-methylanthracene": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        192.261
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC1=CC2=CC3=CC=CC=C3C=C2C=C1"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Cc1ccc2cc3ccccc3cc2c1"
          ]
        }
      ],
      "attested_by": {
        "192.261": [
          "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": [
        192.0939
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC1=CC2=CC3=CC=CC=C3C=C2C=C1"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Cc1ccc2cc3ccccc3cc2c1"
          ]
        }
      ],
      "attested_by": {
        "192.0939": [
          "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=J55.376J",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:11936;CAS:613-12-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[613-12-7]"
      }
    },
    {
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        "prov:wasDerivedFrom": "pubchem.identifiers[613-12-7]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=613-12-7",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[613-12-7]"
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    },
    {
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        "prov:wasDerivedFrom": "pubchem.by_cas[613-12-7]"
      }
    },
    {
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    },
    {
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        "prov:wasDerivedFrom": "pubchem.identifiers[613-12-7]"
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  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "26bffc41-0ea6-4146-a440-7872d7791b2f",
    "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",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
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      "@value": [
        "613-12-7"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=613-12-7"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
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      ],
      "provenance": {
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    },
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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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