Consensus flow list

Identity

Type
NeutralMolecule
CAS
2163-00-0
EC
218-491-7
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 1,6-dichlorohexane

Alternative labels

1

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string OVISMSJCKCDOPU-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C6H12Cl2/c7-5-3-1-2-4-6-8/h1-6H2
IUPAC name chemrof:IUPAC_name 1,6-dichlorohexane
Molecular formula chemrof:molecular_formula C6H12Cl2
Molecular mass chemrof:molecular_mass 155.068
Monoisotopic mass chemrof:monoisotopic_mass 154.031606
SMILES string chemrof:smiles_string ClCCCCCCCl

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=2163-00-0 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.016.811 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID9044409 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=60700 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3183456 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/YK75382Q85 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J7.340G enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/16551 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#3082 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q161559 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
d51fe279-3655-4dda-9263-3652a8975e51 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
2e3bd69d-febb-40ee-b79f-2a669c99bb05 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
93d99f37-31c4-479c-b5ea-dbff4993cbce Environmental → Air → Indoor EF 3.1 kg 4
3fe101ce-1475-4422-9a56-50dc7e07e064 Environmental → Air → Long-term EF 3.1 kg 0
bd415b22-90b4-4681-84e7-a1d6e0820c46 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
caa89e1b-ba4e-402f-a81a-2a1bac92bcb1 Environmental → Air → Unknown EF 3.1 kg 4
4dc4ebb9-c6bf-43c3-ae23-aaa1ffd5e3d1 Environmental → Ground → Agricultural EF 3.1 kg 4
be0d3fad-8d39-43c7-99a6-2a9545923fc3 Environmental → Ground → Non-agricultural EF 3.1 kg 4
07be5ec3-1a1c-4052-947a-6f97ed3a6075 Environmental → Ground → Unknown EF 3.1 kg 4
8e44fb4d-ba84-40e1-8ed9-ecfcf760bb13 Environmental → Water → Long-term EF 3.1 kg 0
b66a9ac5-b349-427b-a925-8abff2ba23ca Environmental → Water → Ocean EF 3.1 kg 4
762899ab-43f6-4ad4-ba86-d625d5f35cf1 Environmental → Water → Surface water EF 3.1 kg 4
95c24e80-218c-4a4e-b5f0-c16393d5f5c6 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-d3ee281a9c712a61",
  "prefLabel": [
    {
      "@value": "1,6-dichlorohexane",
      "@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": "Hexane, 1,6-dichloro-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:2163-00-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=2163-00-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C6H12Cl2"
      ],
      "attested_by": {
        "C6H12Cl2": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "ClCCCCCCCl"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "OVISMSJCKCDOPU-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "OVISMSJCKCDOPU-UHFFFAOYSA-N": [
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          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
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        },
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
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      "rdfs:label": "SMILES",
      "@value": [
        "ClCCCCCCCl"
      ],
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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "ClCCCCCCCl"
          ]
        }
      ],
      "attested_by": {
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          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
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      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C6H12Cl2/c7-5-3-1-2-4-6-8/h1-6H2"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "1,6-dichlorohexane"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "ClCCCCCCCl"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C6H12Cl2/c7-5-3-1-2-4-6-8/h1-6H2": [
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        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "1,6-dichlorohexane"
      ],
      "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": [
        155.068
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C(CCCCl)CCCl"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "ClCCCCCCCl"
          ]
        }
      ],
      "attested_by": {
        "155.068": [
          "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": [
        154.031606
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C(CCCCl)CCCl"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "ClCCCCCCCl"
          ]
        }
      ],
      "attested_by": {
        "154.031606": [
          "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=J7.340G",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:16551;CAS:2163-00-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[2163-00-0]"
      }
    },
    {
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[2163-00-0]"
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    },
    {
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        "prov:wasDerivedFrom": "cas_numbers"
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    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID9044409",
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  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "07be5ec3-1a1c-4052-947a-6f97ed3a6075",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
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      ],
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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      }
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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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