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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL454321
CHEMBL454321
Compound Name 6-OCTADECYNOIC ACID
ChEMBL Synonyms 6-Octadecynoic Acid
Max Phase 0
Trade Names
Molecular Formula C18H32O2

Additional synonyms for CHEMBL454321 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCCCCCCC#CCCCCC(=O)O
Standard InChI InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17 ...
Download InChI
Standard InChI Key GVZXZHWIIXHZOB-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL454321

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
280.5 280.2402 5.56 13 37.3 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
1 1 1 2 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.69 - 6.73 4.06 0 20 0.35

Structural Alerts

There are 10 structural alerts for CHEMBL454321. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:GVZXZHWIIXHZOB-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL454321



ACToR 544-74-1
ChEBI 38362
EPA CompTox Dashboard DTXSID10284475
IBM Patent System A3B35F529CB60BAB47B3E4DD2B3B9972
LipidMaps LMFA01030453
Nikkaji J11.559B
PubChem 235711
PubChem: Thomson Pharma 14820051
SureChEMBL SCHEMBL1374634
ZINC ZINC000044359479

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