Consensus flow list

17b-hydroxyestra-4,6-diene-3-one

fo-072233cb9f387004

Identity

Type
NeutralMolecule
CAS
14531-84-1
EC
700-803-2
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 17b-hydroxyestra-4,6-diene-3-one

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

Alternative labels

7

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string HFLHHQWDPZNOPI-IZPLOLCNSA-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/h2,4,10,13-17,20H,3,5-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1
Isomeric SMILES string chemrof:isomeric_smiles_string C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@H]2O
IUPAC name chemrof:IUPAC_name 17b-hydroxyestra-4,6-diene-3-one
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)C=C4C=CC3C1CCC2O

Known URLs

6

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=14531-84-1 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.219.563 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID001025459 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.979.582I enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/14752703 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q76423966 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
0fd25ed4-a44a-4a95-bacd-de696900583e Environmental → Air → Aircraft cruise height EF 3.1 kg 2
c8bc41f0-494b-45c5-9aa1-38e20843bc6f Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
b1a357db-1783-4bad-8c7c-056635abb169 Environmental → Air → Indoor EF 3.1 kg 2
3531a177-dff0-4c7b-a8f7-048880830169 Environmental → Air → Long-term EF 3.1 kg 0
90557440-fb3c-4318-8086-aec760f726ba Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
57b6bfa5-cdba-4242-af09-399f93c034a4 Environmental → Air → Unknown EF 3.1 kg 2
9be7b883-5ea4-4eb5-95f8-bd751cb6d34d Environmental → Ground → Agricultural EF 3.1 kg 2
7a867fa1-5f02-4416-986e-2490f82486eb Environmental → Ground → Non-agricultural EF 3.1 kg 2
f3a99fb6-9c2b-47bb-8a69-d66f6e25ccab Environmental → Ground → Unknown EF 3.1 kg 2
ac302057-868c-41c9-a349-f68d9a0fedd4 Environmental → Water → Long-term EF 3.1 kg 0
d63b3df8-d0b5-445a-be54-79a25e2bf30e Environmental → Water → Ocean EF 3.1 kg 2
acde5dc0-aad8-4a39-8748-731e37c41510 Environmental → Water → Surface water EF 3.1 kg 2
c8cac06b-3f68-4ab1-b4ed-5c1d877f89c9 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON 
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