Consensus flow list

Identity

Type
Neutral molecule
CAS
56980-93-9
EC
260-497-7
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for Celiprolol

Alternative labels

12

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string JOATXPAWOHTVSZ-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26)
IUPAC name chemrof:IUPAC_name 1-[3-Acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3,3-diethylurea
Molecular formula chemrof:molecular_formula C20H33N3O4
Molecular mass chemrof:molecular_mass 379.501
Monoisotopic mass chemrof:monoisotopic_mass 379.247107, 379.24711
SMILES string chemrof:smiles_string CCN(CC)C(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(C(C)=O)c1

Known URLs

22

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=56980-93-9 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:94461 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.054.980 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID3020259 enrich_references.pubchem_identifier_url
drugbank.ca https://www.drugbank.ca/drugs/DB04846 enrich_references.pubchem_identifier_url
drugcentral drugcentral:569 enrich_references.chebi_xrefs
drugcentral.org https://drugcentral.org/drugcard/569 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL27810 enrich_references.pubchem_identifier_url
glycosmos.org https://glycosmos.org/glycans/show/G81508MR enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/DRB57K47QC enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J11.825G enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J246.148J enrich_references.pubchem_identifier_url
kegg.jp https://www.kegg.jp/entry/D07660 enrich_references.pubchem_identifier_url
lincs.smallmolecule lincs.smallmolecule:LSM-5187 enrich_references.chebi_xrefs
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=149277 enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C79558 enrich_references.pubchem_identifier_url
pharmgkb.org https://www.pharmgkb.org/chemical/PA164924561 enrich_references.pubchem_identifier_url
pharos.nih.gov https://pharos.nih.gov/ligands/HFQ8F3CMD68T enrich_references.pubchem_identifier_url
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL27810 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/2663 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q420586 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Celiprolol enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
b6f96013-c7bf-407d-b119-09d0c926878f Environmental → Air → Aircraft cruise height EF 3.1 kg 0
5e38e9e9-dba2-4dd9-8823-ce9ab9d0d61f Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 0
00df2b1a-d6a9-47f9-9437-32d7939c9427 Environmental → Air → Indoor EF 3.1 kg 0
73292de2-9e85-4d9b-b3ca-e4584087cbca Environmental → Air → Long-term EF 3.1 kg 0
d7b14388-f676-477e-9323-052aee69e544 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 0
48ca205b-c441-4c09-a19b-5acf18e6627a Environmental → Air → Unknown EF 3.1 kg 0
dae68f3c-041d-45b6-956b-add57b7afebb Environmental → Ground → Agricultural EF 3.1 kg 0
664d0fb0-b1a8-4d7b-b2c8-d2961616125b Environmental → Ground → Non-agricultural EF 3.1 kg 0
206bbe51-5bb3-4bc5-b758-bcf2504fdb38 Environmental → Ground → Unknown EF 3.1 kg 0
c4369943-e046-41b8-bb79-dda6a192926f Environmental → Water → Long-term EF 3.1 kg 0
d2491bda-6a16-47e3-b00a-bebb55923d64 Environmental → Water → Ocean EF 3.1 kg 0
d6225e1f-ec6c-47c6-82cb-7f54143fd98f Environmental → Water → Surface water EF 3.1 kg 0
98020f4b-36fa-44d5-81a6-ad426268bf3e Environmental → Water → Unknown EF 3.1 kg 0

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-e55135e67df0bbe1",
  "prefLabel": [
    {
      "@value": "Celiprolol",
      "@language": "en",
      "@lang": "en",
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        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "(R,S)-Celiprolol",
      "@language": "en",
      "@lang": "en",
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      }
    },
    {
      "@value": "(±)-Celiprolol",
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    {
      "@value": "1-[3-Acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3,3-diethylurea",
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      }
    },
    {
      "@value": "celiprolol HCl",
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      }
    },
    {
      "@value": "celiprolol hydrochloride",
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    },
    {
      "@value": "celiprolol monohydrochloride",
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    },
    {
      "@value": "DL-Celiprolol",
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    },
    {
      "@value": "MeSH ID: D017272",
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    },
    {
      "@value": "N′-[3-Acetyl-4-[3-[(1,1-dimethylethyl)amino]-2-hydroxypropoxy]phenyl]-N,N-diethylurea",
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    },
    {
      "@value": "Racemic Celiprolol",
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    {
      "@value": "selectol",
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    },
    {
      "@value": "Urea, N′-[3-acetyl-4-[3-[(1,1-dimethylethyl)amino]-2-hydroxypropoxy]phenyl]-N,N-diethyl-",
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