ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3560844
CHEMBL3560844
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C6H8N2O

Additional synonyms for CHEMBL3560844 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES N#CCCOCCC#N
Standard InChI InChI=1S/C6H8N2O/c7-3-1-5-9-6-2-4-8/h1-2,5-6H2
Standard InChI Key BCGCCTGNWPKXJL-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL3560844

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
124.1 124.0637 0.83 4 56.81 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - -.45 -.45 0 9 0.52

Structural Alerts

There are 4 structural alerts for CHEMBL3560844. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BCGCCTGNWPKXJL-UHFFFAOYSA-N
PubChem SID: 251919781

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3560844



ACToR 1656-48-0
Brenda 95821
eMolecules 530295
EPA CompTox Dashboard DTXSID5044154
FDA SRS UF1UOO2PHO
IBM Patent System A7658DB8CDE8E96893B3688CB5C21AF7
Mcule MCULE-2356126371
MolPort MolPort-001-789-301
Nikkaji J27.068G
NMRShiftDB 20045181
PubChem 15452
PubChem: Thomson Pharma 15321301
SureChEMBL SCHEMBL193470
ZINC ZINC000001688362

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