Diethylstilbestrol
fo-b9ea3ac80f49d428
Identity
- Type
- Neutral molecule
- CAS
- 56-53-1
- EC
- 200-278-5
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 57 across every transformer
Structure
This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.
Alternative labels
79- (E)-3,4-bis(4-hydroxyphenyl)-3-hexene
- (E)-4,4'-(1,2-diethyl-1,2-ethenediyl)bisphenol
- (E)-4,4′-(1,2-Diethyl-1,2-ethenediyl)bisphenol
- (E)-Diethylstilbestrol
- 4,4'-(3E)-hex-3-ene-3,4-diyldiphenol
- 4,4'-dihydroxy-alpha,beta-diethylstilbene
- 4,4′-[(1E)-1,2-Diethyl-1,2-ethenediyl]bis[phenol]
- 4,4′-Dihydroxy-α,β-diethylstilbene
- 4,4′-Dihydroxydiethylstilbene
- 4,4′-Stilbenediol, α,α′-diethyl-, (E)-
- 4,4′-Stilbenediol, α,α′-diethyl-, trans-
- Agostilben
- alpha,alpha'-diethyl-(E)-4,4'-stilbenediol
- Antigestil
- Bertrol
- Bio-des
- Bufon
- Comestrol
- Cyren
- Cyren A
- Dawe's destrol
- Dawe's destrol solution
- DEB
- DES (synthetic estrogen)
- Di-Estryl
- DiBestrol 2 Premix
- diethylstilbestrolum
- dietilestilbestrol
- Distilbene
- Domestrol
- Estilbin MCO
- Estrobene
- Estrogenine
- Estromenin
- Estrosyn
- Fonatol
- Grafestrol
- Hi-Bestrol
- Iscovesco
- Menostilbeen
- MeSH ID: D004054
- Microest
- Milestrol
- Neo-Oestranol I
- Oestrogenine
- Oestromenin
- Oestromensyl
- Oestromon
- Pabestrol
- Palestrol
- Phenol, 4,4′-(1,2-diethyl-1,2-ethenediyl)bis-, (E)-
- Phenol, 4,4′-[(1E)-1,2-diethyl-1,2-ethenediyl]bis-
- Rumestrol 1
- Rumestrol 2
- Serral
- Sexocretin
- Sibol
- Stil
- Stil-Rol
- Stilbestrol
- Stilbetin
- Stilboefral
- Stilboestroform
- Stilboestrol
- Stilkap
- Synestrin
- Synthoestrin
- Synthofolin
- Syntofolin
- trans-4,4'-(1,2-diethyl-1,2-ethenediyl)bisphenol
- trans-4,4′-Dihydroxy-α,β-diethylstilbene
- trans-Diethylstilbesterol
- trans-Diethylstilbestrol
- trans-Diethylstilboesterol
- trans-α,α′-Diethyl-4,4′-dihydroxystilbene
- trans-α,α′-Diethyl-4,4′-stilbenediol
- Vagestrol
- α,α′-Diethyl-4,4′-stilbenediol
- α,α′-Diethylstilbenediol
Properties
| Property | Value |
|---|---|
| Elemental charge chemrof:elemental_charge | 0 |
| InChI2D key string chemrof:inchi2d_key_string | RGLYKWWBQGJZGM-ISLYRVAYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+ |
| Isomeric SMILES string chemrof:isomeric_smiles_string | CC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1 |
| IUPAC name chemrof:IUPAC_name | Diethylstilbestrol |
| Molecular formula chemrof:molecular_formula | C18H20O2 |
| Molecular mass chemrof:molecular_mass | 268.356 |
| Monoisotopic mass chemrof:monoisotopic_mass | 268.14633 |
| SMILES string chemrof:smiles_string | CCC(=C(CC)c1ccc(O)cc1)c1ccc(O)cc1 |
Known URLs
62Where 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:2056095 | enrich_references.chebi_xrefs |
| CAS Common Chemistry | https://commonchemistry.cas.org/detail?cas_rn=56-53-1 | enrich_references.chebi_xrefs |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:41922 | enrich_references.chebi_id_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.000.253 | enrich_references.pubchem_identifier_url |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.203.452 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID3020465 | enrich_references.pubchem_identifier_url |
| DrugBank | https://go.drugbank.com/drugs/DB00255 | enrich_references.chebi_xrefs |
| drugbank.ca | https://www.drugbank.ca/drugs/DB00255 | enrich_references.pubchem_identifier_url |
| drugcentral | drugcentral:875 | enrich_references.chebi_xrefs |
| drugcentral.org | https://drugcentral.org/drugcard/875 | enrich_references.pubchem_identifier_url |
| dtp.cancer.gov | https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=3070 | enrich_references.pubchem_identifier_url |
| dtp.cancer.gov | https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=756736 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL411 | enrich_references.pubchem_identifier_url |
| foodb.food | foodb.food:FDB007498 | enrich_references.chebi_xrefs |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/731DCA35BT | enrich_references.pubchem_identifier_url |
| HMDB | https://hmdb.ca/metabolites/HMDB0014400 | enrich_references.chebi_xrefs |
| HMDB | https://hmdb.ca/metabolites/HMDB0302859 | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J113.282B | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.801K | enrich_references.pubchem_identifier_url |
| KEGG | https://www.genome.jp/entry/C07620 | enrich_references.chebi_xrefs |
| KEGG | https://www.genome.jp/entry/D00577 | enrich_references.chebi_xrefs |
| kegg.jp | https://www.kegg.jp/entry/C07620 | enrich_references.pubchem_identifier_url |
| kegg.jp | https://www.kegg.jp/entry/D00577 | enrich_references.pubchem_identifier_url |
| metabolomicsworkbench.org | https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=42655 | enrich_references.pubchem_identifier_url |
| ncithesaurus.nci.nih.gov | https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C433 | enrich_references.pubchem_identifier_url |
| pdb-ccd | pdb-ccd:DES | enrich_references.chebi_xrefs |
| pharmgkb.org | https://www.pharmgkb.org/chemical/PA449307 | enrich_references.pubchem_identifier_url |
| pharos.nih.gov | https://pharos.nih.gov/ligands/G6MP2G77G9WR | enrich_references.pubchem_identifier_url |
| platform.opentargets.org | https://platform.opentargets.org/drug/CHEMBL411 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/448537 | enrich_references.pubchem_compound |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/erg/#3077 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=196623 | enrich_references.pubchem_identifier_url |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/12877905 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/15322263 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/16665969 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/19303142 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/21795073 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/21852823 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/24247716 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/25934356 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/28461243 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/29344720 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/29609831 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/29658110 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/30049842 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/30153466 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/30594671 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/30685453 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/30758926 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/30866048 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/31119342 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/31119346 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/31247589 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/31259848 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/31280197 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/31283846 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/31300300 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/8832405 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/9202463 | enrich_references.chebi_xrefs |
| rxnav.nlm.nih.gov | https://rxnav.nlm.nih.gov/id/rxnorm/3390 | enrich_references.pubchem_identifier_url |
| wikidata.org | https://www.wikidata.org/wiki/Q423989 | enrich_references.pubchem_identifier_url |
| Wikipedia | https://en.wikipedia.org/wiki/Diethylstilbestrol | enrich_references.chebi_xrefs |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| d86c61df-6555-11dd-ad8b-0800200c9a66 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 4 |
| 4d9a8790-3ddd-11dd-8ee6-0050c2490048 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 4 |
| 427457e1-d5df-436b-9fcb-376ae897c665 | Environmental → Air → Indoor | EF 3.1 | kg | 4 |
| 4d9a8790-3ddd-11dd-8ee5-0050c2490048 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 4d9a8790-3ddd-11dd-8ee7-0050c2490048 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 4 |
| 08a91e70-3ddc-11dd-9e3f-0050c2490048 | Environmental → Air → Unknown | EF 3.1 | kg | 4 |
| fe0acd60-3ddc-11dd-a079-0050c2490048 | Environmental → Ground → Agricultural | EF 3.1 | kg | 4 |
| 4d9a8790-3ddd-11dd-8eeb-0050c2490048 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 4 |
| fe0acd60-3ddc-11dd-a07a-0050c2490048 | Environmental → Ground → Unknown | EF 3.1 | kg | 4 |
| 4d9a8790-3ddd-11dd-8ee9-0050c2490048 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 4d9a8790-3ddd-11dd-8eec-0050c2490048 | Environmental → Water → Ocean | EF 3.1 | kg | 4 |
| 4d9a8790-3ddd-11dd-8ee8-0050c2490048 | Environmental → Water → Surface water | EF 3.1 | kg | 4 |
| 4d9a8790-3ddd-11dd-8eea-0050c2490048 | Environmental → Water → Unknown | EF 3.1 | kg | 4 |
History
Everything that changed this substance (57 changes)
Full record
Flow object JSON
{
"flow_object_id": "fo-b9ea3ac80f49d428",
"prefLabel": [
{
"@value": "Diethylstilbestrol",
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"altLabel": [
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{
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{
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},
{
"@value": "(E)-Diethylstilbestrol",
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},
{
"@value": "4,4'-(3E)-hex-3-ene-3,4-diyldiphenol",
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{
"@value": "4,4'-dihydroxy-alpha,beta-diethylstilbene",
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},
{
"@value": "4,4′-[(1E)-1,2-Diethyl-1,2-ethenediyl]bis[phenol]",
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},
{
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},
{
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},
{
"@value": "4,4′-Stilbenediol, α,α′-diethyl-, (E)-",
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},
{
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}
},
{
"@value": "Agostilben",
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],
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}
},
{
"@value": "alpha,alpha'-diethyl-(E)-4,4'-stilbenediol",
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}
},
{
"@value": "Antigestil",
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"https://commonchemistry.cas.org/detail?cas_rn=56-53-1"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Bertrol",
"@language": "en",
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],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Bio-des",
"@language": "en",
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],
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}
},
{
"@value": "Bufon",
"@language": "en",
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],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Comestrol",
"@language": "en",
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"prov:hadPrimarySource": [
"CAS:56-53-1",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=56-53-1"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Cyren",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:56-53-1",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=56-53-1"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Cyren A",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
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"prov:hadPrimarySource": [
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"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=56-53-1"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Dawe's destrol",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:56-53-1",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=56-53-1"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Dawe's destrol solution",
"@language": "en",
"@lang": "en",
"provenance": {
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],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "DEB",
"@language": "en",
"@lang": "en",
"provenance": {
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"prov:hadPrimarySource": [
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],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
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