Estradiol

Type: Neutral molecule
CAS: 50-28-2
EC: 200-023-8
Origin: EF 3.1 hybrid_name_cas_v1
Changes: 58 across every transformer
This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.
(+)-3,17β-Estradiol
(17beta)-estra-1,3,5(10)-triene-3,17-diol
(17β)-Estra-1,3,5(10)-triene-3,17-diol
(8R,9S,13S,14S,17S)-13-Methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
13β-Methyl-1,3,5(10)-gonatriene-3,17β-ol
17-beta-estradiol
17beta oestradiol
17beta-estra-1,3,5(10)-triene-3,17-diol
17beta-estradiol
17beta-oestradiol
17β-Estradiol
17β-Estradiol E2
17β-Oestradiol
3,17-Epidihydroxyestratriene
3,17β-Dihydroxyestra-1,3,5(10)-triene
3,17β-Estradiol
Absorlent Matrix
Aerodiol
Alora
Altrad
Aquadiol
Bardiol
Benzogynestry
beta-Estradiol
Bio-E Gel
cis-estradiol
Climaderm
Climara
Compudose
Corpagen
Dermestril
Destradiol
Dihydrofollicular hormone
Dihydrofolliculin
Dihydromenformon
Dihydrotheelin
Dihydroxyestrin
Dimenformon
Diogyn
Diogynets
Divigel
E2
Elestrim
Encore
Epiestriol 50
Estasorb
Estra-1,3,5(10)-triene-3,17-diol (17β)-
Estra-1,3,5(10)-triene-3,17-diol, (17β)-
estra-1,3,5(10)-triene-3,17beta-diol
Estra-1,3,5(10)-triene-3,17β-diol
Estrace
Estraderm
Estraderm MX
Estraderm TTS
Estraderm TTS 100
Estraderm TTS 50
Estradiol-17beta
Estradiol-17β
Estradot
Estraldine
Estrapatch
Estredox
Estreva
Estring
Estring Vaginal Ring
Estroclim
Estroclim 50
Estrogel
Estrogel HBF
Estropause
Estrovite
Evamist
Evorel
Femanest
Femestral
Femogen
Fempatch
FemSeven
Follicyclin
Gelestra
Ginosedol
Gynergon
Gynodiol
Gynoestryl
IMVEXXY
Innofem
Lamdiol
Macrodiol
Menorest
Menostar
MeSH ID: D004958
Nordicol
Oesclim
Oestergon
Oestra-1,3,5(10)-triene-3,17β-diol
Oestradiol
Oestrogel
Oestroglandol
Ovahormon
Ovasterol
Ovastevol
Ovocyclin
Ovocylin
Perlatanol
Primofol
Profoliol
Profoliol B
Progynon
Progynon DH
Sandrena 1
Sprediol
Syndiol
Systen
Theelin, dihydro-
TX 004HR
Vagifem
Vivelle
Vivelle-Dot
Zesteem
Zumenon
β-Estradiol
Property	Value
Elemental charge chemrof:elemental_charge	0
InChI2D key string chemrof:inchi2d_key_string	VOXZDWNPVJITMN-ZBRFXRBCSA-N
InChI2D string chemrof:inchi2d_string	InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
Isomeric SMILES string chemrof:isomeric_smiles_string	C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
IUPAC name chemrof:IUPAC_name	(17beta)-estra-1,3,5(10)-triene-3,17-diol
Molecular formula chemrof:molecular_formula	C18H24O2
Molecular mass chemrof:molecular_mass	272.388
Monoisotopic mass chemrof:monoisotopic_mass	272.17763
SMILES string chemrof:smiles_string	CC12CCC3c4ccc(O)cc4CCC3C1CCC2O
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=17916-67-5	enrich_references.pubchem_identifier_url
CAS Common Chemistry	https://commonchemistry.cas.org/detail?cas_rn=50-28-2	enrich_references.chebi_xrefs
ChEBI	https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16469	enrich_references.chebi_id_link
chem.echa.europa.eu	https://chem.echa.europa.eu/100.000.022	enrich_references.pubchem_identifier_url
ChemSpider	https://www.chemspider.com/Chemical-Structure.5554.html	enrich_references.chebi_xrefs
comptox.epa.gov	https://comptox.epa.gov/dashboard/DTXSID0020573	enrich_references.pubchem_identifier_url
DrugBank	https://go.drugbank.com/drugs/DB00783	enrich_references.chebi_xrefs
drugbank.ca	https://www.drugbank.ca/drugs/DB00783	enrich_references.pubchem_identifier_url
drugcentral	drugcentral:1057	enrich_references.chebi_xrefs
drugcentral.org	https://drugcentral.org/drugcard/1057	enrich_references.pubchem_identifier_url
dtp.cancer.gov	https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=9895	enrich_references.pubchem_identifier_url
ebi.ac.uk	https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL135	enrich_references.pubchem_identifier_url
gmelin	gmelin:290805	enrich_references.chebi_xrefs
gsrs.ncats.nih.gov	https://gsrs.ncats.nih.gov/ginas/app/beta/substances/4TI98Z838E	enrich_references.pubchem_identifier_url
HMDB	https://hmdb.ca/metabolites/HMDB0000151	enrich_references.chebi_xrefs
jglobal.jst.go.jp	http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J4.100I	enrich_references.pubchem_identifier_url
KEGG	https://www.genome.jp/entry/C00951	enrich_references.chebi_xrefs
KEGG	https://www.genome.jp/entry/D00105	enrich_references.chebi_xrefs
kegg.jp	https://www.kegg.jp/entry/C00951	enrich_references.pubchem_identifier_url
kegg.jp	https://www.kegg.jp/entry/D00105	enrich_references.pubchem_identifier_url
lincs.smallmolecule	lincs.smallmolecule:LSM-2421	enrich_references.chebi_xrefs
LIPID MAPS	https://www.lipidmaps.org/databases/lmsd/LMST02010001	enrich_references.chebi_xrefs
lipidmaps.org	https://lipidmaps.org/databases/lmsd/LMST02010001	enrich_references.pubchem_identifier_url
metabolomicsworkbench.org	https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=35273	enrich_references.pubchem_identifier_url
metabolomicsworkbench.org	https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=53928	enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov	https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C2295	enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov	https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C478	enrich_references.pubchem_identifier_url
pdb-ccd	pdb-ccd:EST	enrich_references.chebi_xrefs
pharmgkb.org	https://www.pharmgkb.org/chemical/PA449503	enrich_references.pubchem_identifier_url
pharos.nih.gov	https://pharos.nih.gov/ligands/M3TNLZD5Z8Y9	enrich_references.pubchem_identifier_url
platform.opentargets.org	https://platform.opentargets.org/drug/CHEMBL135	enrich_references.pubchem_identifier_url
PubChem	https://pubchem.ncbi.nlm.nih.gov/compound/5757	enrich_references.pubchem_compound
PubChem	https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=121649	enrich_references.pubchem_identifier_url
PubMed	https://pubmed.ncbi.nlm.nih.gov/10438974	enrich_references.chebi_xrefs
PubMed	https://pubmed.ncbi.nlm.nih.gov/10585175	enrich_references.chebi_xrefs
PubMed	https://pubmed.ncbi.nlm.nih.gov/10843196	enrich_references.chebi_xrefs
PubMed	https://pubmed.ncbi.nlm.nih.gov/11703424	enrich_references.chebi_xrefs
PubMed	https://pubmed.ncbi.nlm.nih.gov/14681337	enrich_references.chebi_xrefs
PubMed	https://pubmed.ncbi.nlm.nih.gov/16313478	enrich_references.chebi_xrefs
PubMed	https://pubmed.ncbi.nlm.nih.gov/17124377	enrich_references.chebi_xrefs
PubMed	https://pubmed.ncbi.nlm.nih.gov/1777462	enrich_references.chebi_xrefs
PubMed	https://pubmed.ncbi.nlm.nih.gov/23901460	enrich_references.chebi_xrefs
PubMed	https://pubmed.ncbi.nlm.nih.gov/24134630	enrich_references.chebi_xrefs
PubMed	https://pubmed.ncbi.nlm.nih.gov/24449492	enrich_references.chebi_xrefs
PubMed	https://pubmed.ncbi.nlm.nih.gov/3621671	enrich_references.chebi_xrefs
PubMed	https://pubmed.ncbi.nlm.nih.gov/8098802	enrich_references.chebi_xrefs
PubMed	https://pubmed.ncbi.nlm.nih.gov/8567793	enrich_references.chebi_xrefs
reaxys	reaxys:1914275	enrich_references.chebi_xrefs
rxnav.nlm.nih.gov	https://rxnav.nlm.nih.gov/id/rxnorm/4083	enrich_references.pubchem_identifier_url
wikidata.org	https://www.wikidata.org/wiki/Q422416	enrich_references.pubchem_identifier_url
Wikipedia	https://en.wikipedia.org/wiki/Estradiol	enrich_references.chebi_xrefs
Flow	Context	Source	Unit	CFs
d86c61c6-6555-11dd-ad8b-0800200c9a66	Environmental → Air → Aircraft cruise height	EF 3.1	kg	2
4d9a8790-3ddd-11dd-8fa6-0050c2490048	Environmental → Air → Ground level → Urban (>1000 people/square mile)	EF 3.1	kg	2
8f3931b8-b905-473c-8a56-00f892fef2c9	Environmental → Air → Indoor	EF 3.1	kg	2
4d9a8790-3ddd-11dd-8fa5-0050c2490048	Environmental → Air → Long-term	EF 3.1	kg	0
4d9a8790-3ddd-11dd-8fa7-0050c2490048	Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile)	EF 3.1	kg	2
4d9a8790-3ddd-11dd-8fa4-0050c2490048	Environmental → Air → Unknown	EF 3.1	kg	2
fe0acd60-3ddc-11dd-9f2d-0050c2490048	Environmental → Ground → Agricultural	EF 3.1	kg	2
4d9a8790-3ddd-11dd-8fab-0050c2490048	Environmental → Ground → Non-agricultural	EF 3.1	kg	2
fe0acd60-3ddc-11dd-9f2e-0050c2490048	Environmental → Ground → Unknown	EF 3.1	kg	2
4d9a8790-3ddd-11dd-8fa9-0050c2490048	Environmental → Water → Long-term	EF 3.1	kg	0
4d9a8790-3ddd-11dd-8fac-0050c2490048	Environmental → Water → Ocean	EF 3.1	kg	2
4d9a8790-3ddd-11dd-8fa8-0050c2490048	Environmental → Water → Surface water	EF 3.1	kg	2
4d9a8790-3ddd-11dd-8faa-0050c2490048	Environmental → Water → Unknown	EF 3.1	kg	2
Everything that changed this substance (58 changes)
Open the changes page
Flow object JSON
{
  "flow_object_id": "fo-fbed683a56d33fa2",
  "prefLabel": [
    {
      "@value": "Estradiol",
      "@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": "(+)-3,17β-Estradiol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:50-28-2",
          "EF 3.1",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "(17beta)-estra-1,3,5(10)-triene-3,17-diol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
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        "prov:wasDerivedFrom": "chebi synonym match"
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    {
      "@value": "(17β)-Estra-1,3,5(10)-triene-3,17-diol",
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      }
    },
    {
      "@value": "(8R,9S,13S,14S,17S)-13-Methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol",
      "@language": "en",
      "@lang": "en",
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "13β-Methyl-1,3,5(10)-gonatriene-3,17β-ol",
      "@language": "en",
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "17-beta-estradiol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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    },
    {
      "@value": "17beta oestradiol",
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "17beta-estra-1,3,5(10)-triene-3,17-diol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
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        "prov:wasDerivedFrom": "chebi synonym match"
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    },
    {
      "@value": "17beta-estradiol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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    },
    {
      "@value": "17beta-oestradiol",
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      "@lang": "en",
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "17β-Estradiol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "17β-Estradiol E2",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:50-28-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=50-28-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "17β-Oestradiol",
      "@language": "en",
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      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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          "https://commonchemistry.cas.org/detail?cas_rn=50-28-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3,17-Epidihydroxyestratriene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=50-28-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3,17β-Dihydroxyestra-1,3,5(10)-triene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:50-28-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=50-28-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3,17β-Estradiol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:50-28-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=50-28-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Absorlent Matrix",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:50-28-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=50-28-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Aerodiol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:50-28-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=50-28-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Alora",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:50-28-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=50-28-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Altrad",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:50-28-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=50-28-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Aquadiol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:50-28-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=50-28-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Bardiol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:50-28-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=50-28-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Benzogynestry",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:50-28-2",
          "EF 3.1",
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Estradiol

Identity

Structure

Alternative labels

Properties

Known URLs

Elementary flows

History

Full record

Keyboard
