Consensus flow list

3-Methoxyestra-2,5(10)-dien-17β-ol

fo-4c421651797a95b0

Identity

Type
Neutral molecule
CAS
1091-93-6
EC
214-130-2
Origin
EF 3.1 hybrid_name_cas_v1
Changes
58 across every transformer

Structure

Structure diagram for 3-Methoxyestra-2,5(10)-dien-17β-ol

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

Alternative labels

11

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string XFFZLECPCHQJIR-GFEQUFNTSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C19H28O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,15-18,20H,3,5-11H2,1-2H3/t15-,16-,17+,18+,19+/m1/s1
Isomeric SMILES string chemrof:isomeric_smiles_string COC1=CCC2=C(CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]32)C1
IUPAC name chemrof:IUPAC_name 3-Methoxyestra-2,5(10)-dien-17β-ol
Molecular formula chemrof:molecular_formula C19H28O2
Molecular mass chemrof:molecular_mass 288.431
Monoisotopic mass chemrof:monoisotopic_mass 288.20893
SMILES string chemrof:smiles_string COC1=CCC2=C(CCC3C2CCC2(C)C(O)CCC32)C1

Known URLs

11

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=1091-93-6 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34341 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.012.846 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID60148816 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=67575 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/UC5Y491C32 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J217.209G enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C14682 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C14682 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/101963 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27116001 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
bc6aaeaa-7505-43ee-ae90-33c75b370328 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
ae5ad464-d952-49f2-ad06-3dfa7449625b Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
5c564178-d9ae-42fd-87cf-69f7dbf8ff9c Environmental → Air → Indoor EF 3.1 kg 2
c8c0632e-a426-45cb-b955-6ec5bf51e006 Environmental → Air → Long-term EF 3.1 kg 0
ddcbc815-222f-4400-89d9-3faddfe7951e Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
2d2dc4fe-837c-4552-8fca-dde4d9190150 Environmental → Air → Unknown EF 3.1 kg 2
34d6c904-cfe8-4dff-8ece-647f7ca100fb Environmental → Ground → Agricultural EF 3.1 kg 2
5e590881-da22-4096-b2c0-0c8949aaa0f5 Environmental → Ground → Non-agricultural EF 3.1 kg 2
6157aeca-c8e6-45d1-92c9-2df4ee151efe Environmental → Ground → Unknown EF 3.1 kg 2
bef79bd7-e652-4492-9eec-85bb86468d22 Environmental → Water → Long-term EF 3.1 kg 0
e2795c19-8f1b-466b-b6d6-8bba30b20385 Environmental → Water → Ocean EF 3.1 kg 2
06203ec9-6963-47cb-a1da-38618c0c83c1 Environmental → Water → Surface water EF 3.1 kg 2
ad771905-866b-4e5c-ab4f-38bfd5ccde93 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (58 changes)

Open the changes page

Full record

Flow object JSON 
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