Consensus flow list

Identity

Type
Neutral molecule
CAS
25812-30-0
EC
247-280-2
Origin
EF 3.1 hybrid_name_cas_v1
Changes
57 across every transformer

Structure

Structure diagram for Gemfibrozil

Alternative labels

17

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string HEMJJKBWTPKOJG-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17)
IUPAC name chemrof:IUPAC_name 2,2-Dimethyl-5-(2,5-xylyloxy)valeric acid
Molecular formula chemrof:molecular_formula C15H22O3
Molecular mass chemrof:molecular_mass 250.338
Monoisotopic mass chemrof:monoisotopic_mass 250.15689, 250.156895
SMILES string chemrof:smiles_string Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1

Known URLs

32

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
beilstein beilstein:1881200 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=25812-30-0 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:5296 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.042.968 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.184.185 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID0020652 enrich_references.pubchem_identifier_url
DrugBank https://go.drugbank.com/drugs/DB01241 enrich_references.chebi_xrefs
drugbank.ca https://www.drugbank.ca/drugs/DB01241 enrich_references.pubchem_identifier_url
drugcentral drugcentral:1285 enrich_references.chebi_xrefs
drugcentral.org https://drugcentral.org/drugcard/1285 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=757024 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL457 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/Q8X02027X3 enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0015371 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J40.721F enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/D00334 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C07020 enrich_references.pubchem_identifier_url
kegg.jp https://www.kegg.jp/entry/D00334 enrich_references.pubchem_identifier_url
lincs.smallmolecule lincs.smallmolecule:LSM-2227 enrich_references.chebi_xrefs
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=43449 enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C29071 enrich_references.pubchem_identifier_url
patent patent:DE1925423 enrich_references.chebi_xrefs
patent patent:US3674836 enrich_references.chebi_xrefs
patent patent:US4126637 enrich_references.chebi_xrefs
pharmgkb.org https://www.pharmgkb.org/chemical/PA449750 enrich_references.pubchem_identifier_url
pharos.nih.gov https://pharos.nih.gov/ligands/AHSM1113H7C1 enrich_references.pubchem_identifier_url
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL457 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/3463 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=121781 enrich_references.pubchem_identifier_url
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/4719 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q384295 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Gemfibrozil enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
67b91ca1-688d-4e5d-a709-ec247a0f7cf5 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
5369af94-8b09-4111-8082-9e474b91f1bc Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
a06ec52a-3222-457f-84f2-46cf3e75199d Environmental → Air → Indoor EF 3.1 kg 2
6c777d6b-ba68-45ca-a19b-5e57677775d6 Environmental → Air → Long-term EF 3.1 kg 0
1169812b-f0f8-49e5-b18d-79d9434ddd86 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
8558f8fe-ba80-4141-aae4-4bbf26867959 Environmental → Air → Unknown EF 3.1 kg 2
2c564478-bdec-412e-af3f-c92e8fb96489 Environmental → Ground → Agricultural EF 3.1 kg 2
da6ca02a-bb44-40cf-8150-43da0017b4c9 Environmental → Ground → Non-agricultural EF 3.1 kg 2
f14d5f32-e1f6-42f5-8522-a46c47293fb0 Environmental → Ground → Unknown EF 3.1 kg 2
ec545dfa-f47c-4d72-a0b9-8b3a707bf25c Environmental → Water → Long-term EF 3.1 kg 0
28ba28d4-da99-4848-a062-5befcb284d28 Environmental → Water → Ocean EF 3.1 kg 2
1c2bbf1d-f67d-4903-9d8e-5a194ca7a361 Environmental → Water → Surface water EF 3.1 kg 2
a46ca13b-bd85-4ebd-a6ee-c6e6fc0c111f Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (57 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-38b4b3c1526ce309",
  "prefLabel": [
    {
      "@value": "Gemfibrozil",
      "@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": "2,2-Dimethyl-5-(2,5-dimethylphenoxy)pentanoic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:25812-30-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=25812-30-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2,2-Dimethyl-5-(2,5-dimethylphenoxy)valeriansaeure",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_5296"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "2,2-Dimethyl-5-(2,5-xylyloxy)valeriansaeure",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_5296"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "2,2-Dimethyl-5-(2,5-xylyloxy)valeric acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_5296"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_5296"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "5-[(2,5-Dimethylphenyl)oxy]-2,2-dimethylpentanoic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:25812-30-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=25812-30-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Decrelip",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:25812-30-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=25812-30-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Gemfibrozilo",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_5296"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "gemfibrozilum",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_5296"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Genlip",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:25812-30-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=25812-30-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Gevilon",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:25812-30-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=25812-30-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Lipur",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:25812-30-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=25812-30-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Lopid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_5296"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Lopizid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:25812-30-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=25812-30-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "MeSH ID: D015248",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:25812-30-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=25812-30-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Pentanoic acid, 5-(2,5-dimethylphenoxy)-2,2-dimethyl-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:25812-30-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=25812-30-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Valeric acid, 2,2-dimethyl-5-(2,5-xylyloxy)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=25812-30-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C15H22O3"
      ],
      "attested_by": {
        "C15H22O3": [
          "enrich_references.chebi_semantic",
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
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        },
        {
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          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1"
      ],
      "provenance": [
        {
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          "prov:hadPrimarySource": [
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          ]
        },
        {
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      ],
      "attested_by": {
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    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17)"
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          "prov:hadPrimarySource": [
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        },
        {
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      ],
      "attested_by": {
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          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "HEMJJKBWTPKOJG-UHFFFAOYSA-N"
      ],
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        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
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        {
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          "prov:hadPrimarySource": [
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    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "@value": [
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      ],
      "attested_by": {
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      },
      "rdfs:label": "Molecular mass",
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        {
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          "prov:hadPrimarySource": [
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        }
      ]
    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
      "@id": "https://w3id.org/chemrof/monoisotopic_mass",
      "@value": [
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      ],
      "attested_by": {
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        ],
        "250.156895": [
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      },
      "rdfs:label": "Monoisotopic mass",
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      "provenance": [
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          "prov:wasDerivedFrom": "chebi.basic_property_values.monoisotopic_mass"
        },
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
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          "prov:hadPrimarySource": [
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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ]
        }
      ]
    },
    "https://w3id.org/chemrof/elemental_charge": {
      "@id": "https://w3id.org/chemrof/elemental_charge",
      "@value": [
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      ],
      "attested_by": {
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      "rdfs:label": "Elemental charge",
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