Brightway Flows 1.0
GitHub

2-ethylhexanoic Acid, Molybdenum Salt/n

fo-9a1ecf83e3797476

Identity

Type
Molecular complex
CAS
34041-09-3
EC
251-807-1
Origin
EF 3.1 hybrid_name_cas_v1
Changes
53 across every transformer

Structure

Structure diagram for 2-ethylhexanoic Acid, Molybdenum Salt/n

Alternative labels

2

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string VXIWJTFRRIZCQJ-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C8H16O2.Mo/c1-3-5-6-7(4-2)8(9)10;/h7H,3-6H2,1-2H3,(H,9,10);
IUPAC name chemrof:IUPAC_name 2-ethylhexanoic acid;molybdenum
Molecular formula chemrof:molecular_formula C8H16MoO2
Molecular mass chemrof:molecular_mass 240.154
Monoisotopic mass chemrof:monoisotopic_mass 242.020438
SMILES string chemrof:smiles_string CCCCC(CC)C(=O)O.[Mo]

Known URLs

5

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=34041-09-3 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.047.082 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID80955605 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/73555739 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q72475084 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
dedc39a1-391c-4a94-bd5c-b82ccd1f4a1b Environmental → Air → Aircraft cruise height EF 3.1 kg 4
d16d0346-82fa-4189-9f8b-d966aad3ab52 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
b12fb4aa-949c-4176-87e2-231d60212ead Environmental → Air → Indoor EF 3.1 kg 4
47c5fae1-a339-41b2-b391-b0df5c13dcce Environmental → Air → Long-term EF 3.1 kg 0
64e61c00-91d3-4b5b-8fe5-6d3aeba0b818 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
fd9c6f50-4eae-4c8a-9066-bbf4c71c892c Environmental → Air → Unknown EF 3.1 kg 4
810934df-e39e-4963-873a-1238bbad72fc Environmental → Ground → Agricultural EF 3.1 kg 4
d266c101-a898-417d-83c6-f10fc8b3aa55 Environmental → Ground → Non-agricultural EF 3.1 kg 4
af07410f-bc46-4f90-8346-9e3027825b6b Environmental → Ground → Unknown EF 3.1 kg 4
03186ede-11fd-4336-84f2-9073a08c6431 Environmental → Water → Long-term EF 3.1 kg 0
7ea660db-9563-4813-9072-655426db64ea Environmental → Water → Ocean EF 3.1 kg 4
19986998-5a2a-428d-a2df-266561dfc90a Environmental → Water → Surface water EF 3.1 kg 4
5851f768-5013-444e-8da7-588c89247409 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (53 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-9a1ecf83e3797476",
  "prefLabel": [
    {
      "@value": "2-ethylhexanoic Acid, Molybdenum Salt/n",
      "@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": "Hexanoic acid, 2-ethyl-, molybdenum salt",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:34041-09-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=34041-09-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Hexanoic acid, 2-ethyl-, molybdenum salt (1:?)",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:34041-09-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=34041-09-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C8H16MoO2"
      ],
      "attested_by": {
        "C8H16MoO2": [
          "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:73555739"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCC(CC)C(=O)O.[Mo]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "VXIWJTFRRIZCQJ-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "VXIWJTFRRIZCQJ-UHFFFAOYSA-N": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:73555739"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCC(CC)C(=O)O.[Mo]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "@value": [
        "CCCCC(CC)C(=O)O.[Mo]"
      ],
      "attested_by": {
        "CCCCC(CC)C(=O)O.[Mo]": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "SMILES",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:73555739"
          ],
          "prov:wasDerivedFrom": "pubchem.props.SMILES"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCC(CC)C(=O)O.[Mo]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "@value": [
        "InChI=1S/C8H16O2.Mo/c1-3-5-6-7(4-2)8(9)10;/h7H,3-6H2,1-2H3,(H,9,10);"
      ],
      "attested_by": {
        "InChI=1S/C8H16O2.Mo/c1-3-5-6-7(4-2)8(9)10;/h7H,3-6H2,1-2H3,(H,9,10);": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChI",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:73555739"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChI"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCC(CC)C(=O)O.[Mo]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "@value": [
        "2-ethylhexanoic acid;molybdenum"
      ],
      "attested_by": {
        "2-ethylhexanoic acid;molybdenum": [
          "enrich_references.pubchem_semantic"
        ]
      },
      "rdfs:label": "IUPAC name",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:73555739"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers.IUPAC Name"
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        240.154
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCC(CC)C(=O)O.[Mo]"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCC(CC)C(=O)O.[Mo]"
          ]
        }
      ],
      "attested_by": {
        "240.154": [
          "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": [
        242.020438
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCC(CC)C(=O)O.[Mo]"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCC(CC)C(=O)O.[Mo]"
          ]
        }
      ],
      "attested_by": {
        "242.020438": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
      "@id": "https://chem.echa.europa.eu/100.047.082",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:73555739;CAS:34041-09-3"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[34041-09-3]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=34041-09-3",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:73555739;CAS:34041-09-3"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[34041-09-3]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID80955605",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:73555739;CAS:34041-09-3"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[34041-09-3]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/73555739",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:73555739;CAS:34041-09-3"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[34041-09-3]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q72475084",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:73555739;CAS:34041-09-3"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[34041-09-3]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "03186ede-11fd-4336-84f2-9073a08c6431",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "multi_component_neutral",
      "reason": "",
      "types": [
        "https://w3id.org/chemrof/MolecularComplex"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.multi_component_neutral"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "34041-09-3"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=34041-09-3"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=34041-09-3"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "251-807-1"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=251-807-1"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "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/MolecularComplex"
  ]
}

Something wrong here?

You do not need to run a build or clone anything. Name the record and say what your evidence is; the measurement is done for you. How contributing works

Keyboard

?
Show or hide this map
/
Focus search
Esc
Close