Consensus flow list

Identity

Type
Neutral molecule
CAS
98319-26-7
EC
Origin
EF 3.1 hybrid_name_cas_v1
Changes
59 across every transformer

Structure

Structure diagram for Finasteride

This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Alternative labels

26

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string DBEPLOCGEIEOCV-WSBQPABSSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1
Isomeric SMILES string chemrof:isomeric_smiles_string CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
IUPAC name chemrof:IUPAC_name (4aR,4bS,6aS,7S,9aS,9bS,11aR)-N-(1,1-Dimethylethyl)-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-4a,6a-dimethyl-2-oxo-1H-indeno[5,4-f]quinoline-7-carboxamide
Molecular formula chemrof:molecular_formula C23H36N2O2
Molecular mass chemrof:molecular_mass 372.553
Monoisotopic mass chemrof:monoisotopic_mass 372.277678, 372.27768
SMILES string chemrof:smiles_string CC(C)(C)NC(=O)C1CCC2C3CCC4NC(=O)C=CC4(C)C3CCC12C

Known URLs

31

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=98319-26-7 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:5062 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.149.445 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID3020625 enrich_references.pubchem_identifier_url
DrugBank https://go.drugbank.com/drugs/DB01216 enrich_references.chebi_xrefs
drugbank.ca https://www.drugbank.ca/drugs/DB01216 enrich_references.pubchem_identifier_url
drugcentral drugcentral:1171 enrich_references.chebi_xrefs
drugcentral.org https://drugcentral.org/drugcard/1171 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=741485 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=757443 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL710 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/57GNO57U7G enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0001984 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J367.472J enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/D00321 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/D00321 enrich_references.pubchem_identifier_url
lincs.smallmolecule lincs.smallmolecule:LSM-1999 enrich_references.chebi_xrefs
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=43429 enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C1099 enrich_references.pubchem_identifier_url
patent patent:EP155096 enrich_references.chebi_xrefs
patent patent:US4760071 enrich_references.chebi_xrefs
pharmgkb.org https://www.pharmgkb.org/chemical/PA449627 enrich_references.pubchem_identifier_url
pharos.nih.gov https://pharos.nih.gov/ligands/NMC5ZNMQ7URT enrich_references.pubchem_identifier_url
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL710 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/57363 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/15956333 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23552442 enrich_references.chebi_xrefs
reaxys reaxys:4269024 enrich_references.chebi_xrefs
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/25025 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q424167 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Finasteride enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
074bd5c2-f326-4a19-9394-a92ac394dacb Environmental → Air → Aircraft cruise height EF 3.1 kg 2
ef1fe4c0-39ad-409e-b6f8-7d14380886f9 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
ebce6688-98ae-4c75-920b-0ddb31ce3e85 Environmental → Air → Indoor EF 3.1 kg 2
aec09694-f687-4fec-a666-44bbf18c8e2b Environmental → Air → Long-term EF 3.1 kg 0
34b9e7de-753e-40f5-8241-b44df2933219 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
9595da54-89c2-454b-92a2-251dfd048da7 Environmental → Air → Unknown EF 3.1 kg 2
b606a487-eca9-4cdb-b4f2-4d45b390a778 Environmental → Ground → Agricultural EF 3.1 kg 2
3ac98d7b-127c-4aff-833a-342e6e84cf20 Environmental → Ground → Non-agricultural EF 3.1 kg 2
d349ef84-29f7-40cc-b77e-3861c55a54b5 Environmental → Ground → Unknown EF 3.1 kg 2
c5eb3e5d-9bb8-4780-895d-03626e1b7731 Environmental → Water → Long-term EF 3.1 kg 0
e049f40f-8466-4b40-9173-ba8ef7cc6cac Environmental → Water → Ocean EF 3.1 kg 2
3f06f7d2-0aab-4a54-9d22-6a22c6976da1 Environmental → Water → Surface water EF 3.1 kg 2
bae72cc2-a18f-4902-bc10-52b84c3b9ceb Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (59 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-7e7c7bb0b6e57fb6",
  "prefLabel": [
    {
      "@value": "Finasteride",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:98319-26-7",
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "Common Chemistry / ChEBI primary name agreement"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "(4aR,4bS,6aS,7S,9aS,9bS,11aR)-N-(1,1-Dimethylethyl)-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-4a,6a-dimethyl-2-oxo-1H-indeno[5,4-f]quinoline-7-carboxamide",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:98319-26-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=98319-26-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "(5alpha,17beta)-(1,1-Dimethylethyl)-3-oxo-4-azaandrost-1-ene-17-carboxamide",
      "@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_5062"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "1H-Indeno[5,4-f]quinoline-7-carboxamide, N-(1,1-dimethylethyl)-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-4a,6a-dimethyl-2-oxo-, (4aR,4bS,6aS,7S,9aS,9bS,11aR)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:98319-26-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=98319-26-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "4-Azaandrost-1-ene-17-carboxamide, N-(1,1-dimethylethyl)-3-oxo-, (5α,17β)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:98319-26-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=98319-26-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Appecia",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:98319-26-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=98319-26-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Chibro-Proscar",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:98319-26-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=98319-26-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Finalo",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:98319-26-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=98319-26-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Finara",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:98319-26-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=98319-26-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Finast",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:98319-26-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=98319-26-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Finasterid Alternova",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:98319-26-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=98319-26-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "finasterida",
      "@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_5062"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "finasteridum",
      "@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_5062"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Finastid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:98319-26-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=98319-26-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Finax",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:98319-26-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=98319-26-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Fincar",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:98319-26-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=98319-26-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Finpecia",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:98319-26-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=98319-26-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Fistide",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:98319-26-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=98319-26-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Geffina",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:98319-26-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=98319-26-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "MeSH ID: D018120",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:98319-26-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=98319-26-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "N-(tert-Butyl)-3-oxo-4-aza-5α-androst-1-ene-17-carboxamide",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:98319-26-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=98319-26-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "N-tert-butyl-3-oxo-4-aza-5alpha-androst-1-ene-17beta-carboxamide",
      "@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_5062"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "N-tert-Butyl-3-oxo-4-aza-5α-androst-1-ene-17β-carboxamide",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:98319-26-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=98319-26-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Propecia",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:98319-26-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=98319-26-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Proscar",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "original name retained as altLabel"
      }
    },
    {
      "@value": "Prosteride",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:98319-26-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=98319-26-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Prostide",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:98319-26-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=98319-26-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C23H36N2O2"
      ],
      "attested_by": {
        "C23H36N2O2": [
          "enrich_references.chebi_semantic",
          "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": "chebi.basic_property_values.generalized_empirical_formula"
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        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
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          "prov:hadPrimarySource": [
            "CID:57363"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CC(C)(C)NC(=O)C1CCC2C3CCC4NC(=O)C=CC4(C)C3CCC12C"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
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            "(4aR,4bS,6aS,7S,9aS,9bS,11aR)-N-(1,1-Dimethylethyl)-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-4a,6a-dimethyl-2-oxo-1H-indeno[5,4-f]quinoline-7-carboxamide"
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        },
        {
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    }
  ],
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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