Consensus flow list

Identity

Type
NeutralMolecule
CAS
544-77-4
EC
208-879-4
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 1-iodohexadecane

Alternative labels

3

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string KMWHQYDMBYABKL-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C16H33I/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h2-16H2,1H3
IUPAC name chemrof:IUPAC_name 1-iodohexadecane
Molecular formula chemrof:molecular_formula C16H33I
Molecular mass chemrof:molecular_mass 352.344
Monoisotopic mass chemrof:monoisotopic_mass 352.162699
SMILES string chemrof:smiles_string CCCCCCCCCCCCCCCCI

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=544-77-4 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.008.073 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID0049317 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1233571 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/JO95X48M8O enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J95.915D enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=122972 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/11007 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27281601 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
83243304-9096-400d-951b-f92c5d887586 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
2a8f9be7-37ef-48be-ad36-37a653de76cd Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
2c2af87b-b88d-4594-b88e-5382512a3603 Environmental → Air → Indoor EF 3.1 kg 2
4ea2cc9e-30ef-4fc7-b0ed-a5ca54f4d5a3 Environmental → Air → Long-term EF 3.1 kg 0
91614d08-d566-45ef-8fb5-c0e2ef964a62 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
3177ea5b-9918-4a80-a835-648df185fb96 Environmental → Air → Unknown EF 3.1 kg 2
1ea717dd-e8ee-4420-acad-ba893f80a31c Environmental → Ground → Agricultural EF 3.1 kg 2
4200cd75-60db-4572-8e02-eb008e24e4cd Environmental → Ground → Non-agricultural EF 3.1 kg 2
73585119-8b1f-4f15-82ce-c6386b1cdc68 Environmental → Ground → Unknown EF 3.1 kg 2
6b334710-8e0e-41ba-a4f8-fe47d6e3a18a Environmental → Water → Long-term EF 3.1 kg 0
ebc3dba0-fea8-4e6e-864f-3b1de65adc8f Environmental → Water → Ocean EF 3.1 kg 2
f177ad4c-ca11-4f75-bd75-d702af540046 Environmental → Water → Surface water EF 3.1 kg 2
020a5b15-988b-4daf-8343-35e0eda983e4 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-35c143cae13bdca0",
  "prefLabel": [
    {
      "@value": "1-iodohexadecane",
      "@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": "Cetyl iodide",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:544-77-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=544-77-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Hexadecane, 1-iodo-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:544-77-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=544-77-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Hexadecyl iodide",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:544-77-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=544-77-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C16H33I"
      ],
      "attested_by": {
        "C16H33I": [
          "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": [
            "CCCCCCCCCCCCCCCCI"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
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      "@value": [
        "KMWHQYDMBYABKL-UHFFFAOYSA-N"
      ],
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        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
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        },
        {
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            "CCCCCCCCCCCCCCCCI"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CCCCCCCCCCCCCCCCI"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "1-iodohexadecane"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCCCCCCCCCI"
          ]
        }
      ],
      "attested_by": {
        "CCCCCCCCCCCCCCCCI": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C16H33I/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h2-16H2,1H3"
      ],
      "provenance": [
        {
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          "prov:hadPrimarySource": [
            "1-iodohexadecane"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCCCCCCCCCI"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C16H33I/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h2-16H2,1H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "1-iodohexadecane"
      ],
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "1-iodohexadecane"
        ]
      },
      "attested_by": {
        "1-iodohexadecane": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        352.344
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCCCCCCCCCI"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCCCCCCCCCI"
          ]
        }
      ],
      "attested_by": {
        "352.344": [
          "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": [
        352.162699
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCCCCCCCCCI"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCCCCCCCCCI"
          ]
        }
      ],
      "attested_by": {
        "352.162699": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "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:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[544-77-4]"
      }
    },
    {
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    },
    {
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    },
    {
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      "provenance": {
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  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "020a5b15-988b-4daf-8343-35e0eda983e4",
    "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",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
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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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      "provenance": {
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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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