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1,5-dichloropentane

fo-cbe192b1f31cd455

Identity

Type
Neutral molecule
CAS
628-76-2
EC
211-053-6
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 1,5-dichloropentane

Alternative labels

2

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string LBKDGROORAKTLC-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C5H10Cl2/c6-4-2-1-3-5-7/h1-5H2
IUPAC name chemrof:IUPAC_name 1,5-dichloropentane
Molecular formula chemrof:molecular_formula C5H10Cl2
Molecular mass chemrof:molecular_mass 141.041
Monoisotopic mass chemrof:monoisotopic_mass 140.015956
SMILES string chemrof:smiles_string ClCCCCCCl

Known URLs

8

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=628-76-2 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.010.049 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID2022094 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=6210 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/6N4A5V83WE enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J6.882I enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/12353 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q27265185 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
d74a1b5d-19d5-429d-b555-1fc056615897 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
eaec3ff4-6f09-44af-8b94-dcdc6c66c257 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
9b5dc806-329e-4f98-9528-5af7016f57e1 Environmental → Air → Indoor EF 3.1 kg 2
ff130018-eff2-451b-bea1-c9a5b8ed2199 Environmental → Air → Long-term EF 3.1 kg 0
0d5d9596-347c-4d6a-bc0f-6a9e9b06d200 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
a78a1dad-8b92-4e78-a04a-c72998d3c151 Environmental → Air → Unknown EF 3.1 kg 2
546b68fc-a6a4-439a-8224-e976b2159469 Environmental → Ground → Agricultural EF 3.1 kg 2
eb43c356-0043-407f-a1fe-2bb37e490b36 Environmental → Ground → Non-agricultural EF 3.1 kg 2
e640104c-2160-4f0d-8316-3d6f20ac0504 Environmental → Ground → Unknown EF 3.1 kg 2
e9236f87-30fa-4353-9e85-ac6b88ddfb90 Environmental → Water → Long-term EF 3.1 kg 0
b8269413-4833-4ad7-84ba-04401428c23f Environmental → Water → Ocean EF 3.1 kg 2
91cba928-67b1-4800-a6c3-6f2d6052d997 Environmental → Water → Surface water EF 3.1 kg 2
41ba0199-0efc-4c7c-9b92-2a8526aca427 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-cbe192b1f31cd455",
  "prefLabel": [
    {
      "@value": "1,5-dichloropentane",
      "@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": "Pentamethylene chloride",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:628-76-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=628-76-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Pentane, 1,5-dichloro-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:628-76-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=628-76-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C5H10Cl2"
      ],
      "attested_by": {
        "C5H10Cl2": [
          "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:12353"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "ClCCCCCCl"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "LBKDGROORAKTLC-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "LBKDGROORAKTLC-UHFFFAOYSA-N": [
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        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "ClCCCCCCl"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "ClCCCCCCl"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "1,5-dichloropentane"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "ClCCCCCCl"
          ]
        }
      ],
      "attested_by": {
        "ClCCCCCCl": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C5H10Cl2/c6-4-2-1-3-5-7/h1-5H2"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "ClCCCCCCl"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C5H10Cl2/c6-4-2-1-3-5-7/h1-5H2": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "1,5-dichloropentane"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "1,5-dichloropentane"
        ]
      },
      "attested_by": {
        "1,5-dichloropentane": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
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      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C(CCCl)CCCl"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "ClCCCCCCl"
          ]
        }
      ],
      "attested_by": {
        "141.041": [
          "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": [
        140.015956
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C(CCCl)CCCl"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "ClCCCCCCl"
          ]
        }
      ],
      "attested_by": {
        "140.015956": [
          "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=J6.882I",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:12353;CAS:628-76-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[628-76-2]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.010.049",
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        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[628-76-2]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=628-76-2",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:12353;CAS:628-76-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[628-76-2]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID2022094",
      "provenance": {
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        "prov:wasDerivedFrom": "pubchem.identifiers[628-76-2]"
      }
    },
    {
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[628-76-2]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/6N4A5V83WE",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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    },
    {
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        "prov:hadPrimarySource": [
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        "prov:wasDerivedFrom": "pubchem.by_cas[628-76-2]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q27265185",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[628-76-2]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "0d5d9596-347c-4d6a-bc0f-6a9e9b06d200",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
        "https://w3id.org/chemrof/NeutralMolecule"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "628-76-2"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=628-76-2"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
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        }
      ],
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "cas_numbers"
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    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "211-053-6"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=211-053-6"
      ],
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "ec_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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