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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL119604
CHEMBL119604
Compound Name DIETHANOLAMINE
ChEMBL Synonyms DIETHANOLAMINE
Max Phase 3
Trade Names
Molecular Formula C4H11NO2

Additional synonyms for CHEMBL119604 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OCCNCCO
Standard InChI InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2
Standard InChI Key ZBCBWPMODOFKDW-UHFFFAOYSA-N

Sources

  • DrugMatrix
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL119604

Molecule Features

CHEMBL119604 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov DIETHANOLAMINE
The Cochrane Collaboration DIETHANOLAMINE

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
105.1 105.079 -1.3 4 52.48 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 3 0 3 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.72 -1.76 -3.27 0 7 0.39

Structural Alerts

There are 3 structural alerts for CHEMBL119604. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZBCBWPMODOFKDW-UHFFFAOYSA-N
PubChem SID: 144208899 SID: 144210354 SID: 17389594 SID: 49679190
Wikipedia Diethanolamine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL119604



ACToR 61791-46-6 111-42-2 61791-44-4
Brenda 4809
ChEBI 28123
eMolecules 483433
EPA CompTox Dashboard DTXSID3021932
FDA SRS AZE05TDV2V
Human Metabolome Database HMDB0004437
KEGG Ligand C06772
LINCS LSM-26236
Mcule MCULE-9803420258
Metabolights MTBLC28123
MolPort MolPort-001-790-590
Nikkaji J808G
NMRShiftDB 10005727
PubChem 8113
PubChem: Thomson Pharma 15119725
SureChEMBL SCHEMBL2324
ZINC ZINC000005975487

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/ZBCBWPMODOFKDW-UHFFFAOYSA-N spacer
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