ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3186706
CHEMBL3186706
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C6H11N

Additional synonyms for CHEMBL3186706 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C=CCNCC=C
Standard InChI InChI=1S/C6H11N/c1-3-5-7-6-4-2/h3-4,7H,1-2,5-6H2
Standard InChI Key DYUWTXWIYMHBQS-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL3186706

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
97.2 97.0891 0.95 4 12.03 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.02 1.12 -.5 0 7 0.41

Structural Alerts

There are 5 structural alerts for CHEMBL3186706. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:DYUWTXWIYMHBQS-UHFFFAOYSA-N
PubChem SID: 144208753 SID: 144213456

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3186706



ACToR 124-02-7
ChemicalBook CB9852983
eMolecules 497757
EPA CompTox Dashboard DTXSID1024918
FDA SRS N18EXB6V6P
IBM Patent System CB45F62DA56296A66288210B0AFC3F97
Mcule MCULE-3284076720
MolPort MolPort-001-779-723
Nikkaji J2.503H
PubChem 31279
PubChem: Thomson Pharma 15170431
SureChEMBL SCHEMBL22105
ZINC ZINC000001577263

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