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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1506537
CHEMBL1506537
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H22O2

Additional synonyms for CHEMBL1506537 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCCCC(=O)OCC=C
Standard InChI InChI=1S/C12H22O2/c1-3-5-6-7-8-9-10-12(13)14-11-4-2/h4H,2-3, ...
Download InChI
Standard InChI Key MFLWLDDOGSNSKO-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1506537

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
198.3 198.162 3.47 9 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
- - 4.66 4.66 0 14 0.32

Structural Alerts

There are 11 structural alerts for CHEMBL1506537. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MFLWLDDOGSNSKO-UHFFFAOYSA-N
PubChem SID: 144207371 SID: 17389193 SID: 85148659

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1506537



ACToR 7493-72-3
eMolecules 595497
EPA CompTox Dashboard DTXSID3024447
FDA SRS GKV2G6HUKE
Human Metabolome Database HMDB0029763
IBM Patent System E1B2AD900216ECCB8F64B0D050255F97
LipidMaps LMFA07010778
Nikkaji J118.084C
PubChem 61410
SureChEMBL SCHEMBL435885
ZINC ZINC000001577287

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