ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1650628
CHEMBL1650628
Compound Name
ChEMBL Synonyms 1,4,7-Triazonane
Max Phase 0
Trade Names
Molecular Formula C6H15N3

Additional synonyms for CHEMBL1650628 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C1CNCCNCCN1
Standard InChI InChI=1S/C6H15N3/c1-2-8-5-6-9-4-3-7-1/h7-9H,1-6H2
Standard InChI Key ITWBWJFEJCHKSN-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1650628

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
129.2 129.1266 -1.23 0 36.09 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
- 10.57 -2.25 -5.17 0 9 0.38

Structural Alerts

There are 1 structural alerts for CHEMBL1650628. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ITWBWJFEJCHKSN-UHFFFAOYSA-N
PubChem SID: 518665

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1650628



ACToR 4730-54-5
ChEBI 37405
eMolecules 497057
EPA CompTox Dashboard DTXSID50197095
FDA SRS 2UIF93C5H3
IBM Patent System 0F28255DA21C35DDBC5EF29768BA1075
Mcule MCULE-7413190441
MolPort MolPort-003-929-862
Nikkaji J351.553B
NMRShiftDB 30101022
PubChem 188318
PubChem: Thomson Pharma 15170660
SureChEMBL SCHEMBL132539
ZINC ZINC000022465708

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