Consensus flow list

17-acetoxy-1,4,6-pregnatriene-3,20-dione

fo-eec8669de5f69051

Identity

Type
NeutralMolecule
CAS
2668-75-9
EC
607-988-8
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 17-acetoxy-1,4,6-pregnatriene-3,20-dione

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

Alternative labels

5

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string QXTWZEGENLVVRE-KOORYGTMSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C23H28O4/c1-14(24)23(27-15(2)25)12-9-20-18-6-5-16-13-17(26)7-10-21(16,3)19(18)8-11-22(20,23)4/h5-7,10,13,18-20H,8-9,11-12H2,1-4H3/t18-,19+,20+,21+,22+,23+/m1/s1
Isomeric SMILES string chemrof:isomeric_smiles_string CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=CC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C
IUPAC name chemrof:IUPAC_name 17-acetoxy-1,4,6-pregnatriene-3,20-dione
Molecular formula chemrof:molecular_formula C23H28O4
Molecular mass chemrof:molecular_mass 368.473
Monoisotopic mass chemrof:monoisotopic_mass 368.198759
SMILES string chemrof:smiles_string CC(=O)OC1(C(C)=O)CCC2C3C=CC4=CC(=O)C=CC4(C)C3CCC21C

Known URLs

4

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=2668-75-9 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID101036194 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1429673 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/11876390 enrich_references.pubchem_compound

Elementary flows

13
Flow Context Source Unit CFs
66e1d27d-3bd1-4923-911d-ddc7f11ca37f Environmental → Air → Aircraft cruise height EF 3.1 kg 2
3b9ff974-296b-45ca-a4ff-5d5eb7eddb2f Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
162f0ee1-b37e-44cc-9feb-3fcd4f9abadb Environmental → Air → Indoor EF 3.1 kg 2
49323892-f656-4b73-af59-b5e0e98eebb7 Environmental → Air → Long-term EF 3.1 kg 0
c050b24c-c6c6-4d4c-bf52-eb6aa6791788 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
bf3d3deb-49a6-4c96-bb30-458fd43dfb66 Environmental → Air → Unknown EF 3.1 kg 2
7bc3c50e-27ef-4c3b-824e-52381076a9cf Environmental → Ground → Agricultural EF 3.1 kg 2
d9996f7b-ac1a-4ca3-a1a6-ba3029563b57 Environmental → Ground → Non-agricultural EF 3.1 kg 2
76e1d638-45a5-4578-b785-5d53fb25e9d2 Environmental → Ground → Unknown EF 3.1 kg 2
808a51e4-9b59-42aa-a0ba-2867224b365e Environmental → Water → Long-term EF 3.1 kg 0
c177726e-080f-4458-9e22-405cc912ba1b Environmental → Water → Ocean EF 3.1 kg 2
8a80e6f9-f240-4b2a-9edf-fc9818f86375 Environmental → Water → Surface water EF 3.1 kg 2
d62318b0-bc7b-4e22-88d0-88b43953a723 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 
{
  "flow_object_id": "fo-eec8669de5f69051",
  "prefLabel": [
    {
      "@value": "17-acetoxy-1,4,6-pregnatriene-3,20-dione",
      "@language": "en",
      "@lang": "en",
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        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "17-(Acetyloxy)pregna-1,4,6-triene-3,20-dione",
      "@language": "en",
      "@lang": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "17-Hydroxypregna-1,4,6-triene-3,20-dione acetate",
      "@language": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "17α-Acetoxypregna-1,4,6-triene-3,20-dione",
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    },
    {
      "@value": "Pregna-1,4,6-triene-3,20-dione, 17-(acetyloxy)-",
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}

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