Consensus flow list

3-methoxyestra-1,3,5(10)-trien-17-one

fo-f1164ce4dad0bfc0

Identity

Type
Neutral molecule
CAS
1624-62-0
EC
216-613-3
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 3-methoxyestra-1,3,5(10)-trien-17-one

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

Alternative labels

14

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string BCWWDWHFBMPLFQ-VXNCWWDNSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C19H24O2/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/h4,6,11,15-17H,3,5,7-10H2,1-2H3/t15-,16-,17+,19+/m1/s1
Isomeric SMILES string chemrof:isomeric_smiles_string COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
IUPAC name chemrof:IUPAC_name 3-methoxyestra-1,3,5(10)-trien-17-one
Molecular formula chemrof:molecular_formula C19H24O2
Molecular mass chemrof:molecular_mass 284.399
Monoisotopic mass chemrof:monoisotopic_mass 284.17763
SMILES string chemrof:smiles_string COc1ccc2c(c1)CCC1C2CCC2(C)C(=O)CCC12

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=1624-62-0 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.015.104 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID40167368 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=88911 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1409077 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/4SMZ4A51IJ enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/59359RSB8X enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J22.730G enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/92895 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q55611082 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Estrone_methyl_ether enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
3c9302a2-8c75-4451-956c-9d07ad28445c Environmental → Air → Aircraft cruise height EF 3.1 kg 2
08088e4e-b0b9-4ed9-9282-adaf421a22de Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
c5facceb-b0e0-427f-8e70-679e57e5d66b Environmental → Air → Indoor EF 3.1 kg 2
f06ab9e4-776c-463a-86bb-e876d239417d Environmental → Air → Long-term EF 3.1 kg 0
e6c83f47-df37-4241-9d2c-515344e4d198 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
afd4c84d-e40b-43ed-9020-054128151071 Environmental → Air → Unknown EF 3.1 kg 2
08a008ce-1934-41e8-97bf-5dfd89bafce8 Environmental → Ground → Agricultural EF 3.1 kg 2
731fe98d-65ab-4246-bec2-1db1a3e4e5ae Environmental → Ground → Non-agricultural EF 3.1 kg 2
54d24cf8-4513-4845-b26f-17f5bc469600 Environmental → Ground → Unknown EF 3.1 kg 2
687b71d9-8af6-4051-a1d9-3d963dcbf3a6 Environmental → Water → Long-term EF 3.1 kg 0
2e8a768d-4684-4ed9-a155-398e0caf8c39 Environmental → Water → Ocean EF 3.1 kg 2
f95bb0ac-cff7-4b8c-85ec-dfd62f331af9 Environmental → Water → Surface water EF 3.1 kg 2
a18e48aa-fc7b-41be-9e91-b42e0127099d Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON 
{
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