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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1183
CHEMBL1183
Compound Name DIETHYLAMINOETHANOL
ChEMBL Synonyms Diethylaminoethanol
Max Phase 0
Trade Names
Molecular Formula C6H15NO

Additional synonyms for CHEMBL1183 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCN(CC)CCO
Standard InChI InChI=1S/C6H15NO/c1-3-7(4-2)5-6-8/h8H,3-6H2,1-2H3
Standard InChI Key BFSVOASYOCHEOV-UHFFFAOYSA-N

Sources

  • Curated Drug Metabolism Pathways
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1183

Metabolites for CHEMBL1183

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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
117.2 117.1154 0.48 4 23.47 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 2 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.79 .77 -1.54 0 8 0.58

Structural Alerts

There are no structural alerts for CHEMBL1183

Compound Cross References

ChemSpider ChemSpider:BFSVOASYOCHEOV-UHFFFAOYSA-N
PubChem SID: 144208661 SID: 144210357 SID: 17389618 SID: 56462764
Wikipedia Diethylethanolamine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1183



ACToR 100-37-8
Brenda 12606 44045 175602
ChEBI 52153
eMolecules 483424
EPA CompTox Dashboard DTXSID5021837
FDA SRS S6DL4M053U
Human Metabolome Database HMDB0033971
IBM Patent System DCD03789254072E281F7B06FB0E71F61
Mcule MCULE-8115329454
Nikkaji J4.982D
NMRShiftDB 10008670
PubChem 7497
PubChem: Thomson Pharma 14747540
SureChEMBL SCHEMBL3114
ZINC ZINC000000388479

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