ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1546388
CHEMBL1546388
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C7H12O2

Additional synonyms for CHEMBL1546388 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCOC(=O)C=C
Standard InChI InChI=1S/C7H12O2/c1-3-5-6-9-7(8)4-2/h4H,2-3,5-6H2,1H3
Standard InChI Key CQEYYJKEWSMYFG-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1546388

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
128.2 128.0837 1.52 4 26.3 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.32 2.32 0 9 0.33

Structural Alerts

There are 12 structural alerts for CHEMBL1546388. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:CQEYYJKEWSMYFG-UHFFFAOYSA-N
PubChem SID: 144208585 SID: 144213613 SID: 17388873

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1546388



ACToR 126492-54-4 110866-53-0 141-32-2
ChEBI 3245
ChemicalBook CB6100980
eMolecules 474904
EPA CompTox Dashboard DTXSID6024676
FDA SRS 705NM8U35V
IBM Patent System 57690DBE2E5F643B7B292914E03C84BB
KEGG Ligand C10921
Mcule MCULE-6944090543
MolPort MolPort-001-781-476
Nikkaji J2.535F
PubChem 8846
PubChem: Thomson Pharma 15066175
SureChEMBL SCHEMBL15037
ZINC ZINC000001532055

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