Consensus flow list

17 Beta-acetoxy-5 Alpha-androstan-3-one

fo-daf3bf167d7cc1ac

Identity

Type
NeutralMolecule
CAS
1164-92-7
EC
601-431-2
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for 17 Beta-acetoxy-5 Alpha-androstan-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 ILCTUFVQFCIIDS-KRUBMYLRSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C21H32O3/c1-13(22)24-19-7-6-17-16-5-4-14-12-15(23)8-10-20(14,2)18(16)9-11-21(17,19)3/h14,16-19H,4-12H2,1-3H3/t14-,16+,17+,18+,19+,20+,21+/m1/s1
Isomeric SMILES string chemrof:isomeric_smiles_string CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
IUPAC name chemrof:IUPAC_name (5β,17β)-17-(Acetyloxy)androstan-3-one
Molecular formula chemrof:molecular_formula C21H32O3
Molecular mass chemrof:molecular_mass 332.484
Monoisotopic mass chemrof:monoisotopic_mass 332.235145
SMILES string chemrof:smiles_string CC(=O)OC1CCC2C3CCC4CC(=O)CCC4(C)C3CCC12C

Known URLs

7

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=1164-92-7 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.119.578 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID50893661 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=12878 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J947.837J enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/224447 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q81987734 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
4f97df44-4a5e-432c-85b6-938b156df333 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
c17c0797-7891-49c9-b175-ee3aefc745b3 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
48ecb037-8056-446e-9cdc-86f374d33ad4 Environmental → Air → Indoor EF 3.1 kg 2
939adad1-6e0f-4411-a23b-366f64c2c438 Environmental → Air → Long-term EF 3.1 kg 0
bbbe19b7-0330-44b7-8c2d-7edaa93a44e5 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
8f27d8d3-41d8-4f59-8241-dd72774215ff Environmental → Air → Unknown EF 3.1 kg 2
1c6a8d2f-5576-4c1e-be29-8630833fdf71 Environmental → Ground → Agricultural EF 3.1 kg 2
4ce7f2ec-968c-4bba-b5a6-2b1cec8dcba5 Environmental → Ground → Non-agricultural EF 3.1 kg 2
65fa54aa-3671-4f31-994f-cbbe31a05dcb Environmental → Ground → Unknown EF 3.1 kg 2
d6510c13-e3ca-436f-bb74-1c920d2516dd Environmental → Water → Long-term EF 3.1 kg 0
a4328832-8491-4741-8a1f-3ea4d9ae0450 Environmental → Water → Ocean EF 3.1 kg 2
488c7047-4f44-424f-93fd-ccaa50ea51f9 Environmental → Water → Surface water EF 3.1 kg 2
2159bf02-1a85-499a-8d2f-42c29e43538e Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON 
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  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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