ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL816
CHEMBL816
Compound Name ETHYLENEDIAMINE
ChEMBL Synonyms ETHYLENEDIAMINE | EDAMINE
Max Phase 3
Trade Names
Molecular Formula C2H8N2

Additional synonyms for CHEMBL816 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NCCN
Standard InChI InChI=1S/C2H8N2/c3-1-2-4/h1-4H2
Standard InChI Key PIICEJLVQHRZGT-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL816

Molecule Features

CHEMBL816 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

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
PROSTATIC NEOPLASMSD011471EFO:0000196METASTATIC PROSTATE CANCER2ClinicalTrials

Clinical Data

ClinicalTrials.gov ETHYLENEDIAMINE
The Cochrane Collaboration ETHYLENEDIAMINE

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
60.1 60.0687 -1.48 1 52.04 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 2 0 2 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.89 -2.06 -4.55 0 4 0.39

Structural Alerts

There are no structural alerts for CHEMBL816

Compound Cross References

ChemSpider ChemSpider:PIICEJLVQHRZGT-UHFFFAOYSA-N
PubChem SID: 144204696 SID: 144208400 SID: 17389605
Wikipedia Ethylenediamine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL816



ACToR 27308-78-7 107-15-3
BindingDB 7972
Brenda 4008 96395 191531 29241 138787
ChEBI 30347
eMolecules 475460
EPA CompTox Dashboard DTXSID5021881
FDA SRS 60V9STC53F
Human Metabolome Database HMDB0031225
IBM Patent System 0D643B77971D42FE960A3C4EB44DA579
Mcule MCULE-4740333723
MolPort MolPort-001-783-384
Nikkaji J4.057F
NMRShiftDB 10006311
PDBe EDN
PubChem 3301
PubChem: Thomson Pharma 14915904
SureChEMBL SCHEMBL3083
ZINC ZINC000037253587

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