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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL460025
CHEMBL460025
Compound Name PENTADECANOIC ACID
ChEMBL Synonyms Pentadecanoic Acid
Max Phase 0
Trade Names
Molecular Formula C15H30O2

Additional synonyms for CHEMBL460025 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCCCCCCCCCC(=O)O
Standard InChI InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17 ...
Download InChI
Standard InChI Key WQEPLUUGTLDZJY-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL460025

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
242.4 242.2246 5.16 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
4.78 - 6.3 3.71 0 17 0.45

Structural Alerts

There are 9 structural alerts for CHEMBL460025. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WQEPLUUGTLDZJY-UHFFFAOYSA-N
PubChem SID: 144208395

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL460025



ACToR 251554-90-2 1002-84-2
BindingDB 50242348
Brenda 30324 32380
ChEBI 42504
ChemicalBook CB7187490
eMolecules 530424
EPA CompTox Dashboard DTXSID2021652
FDA SRS CCW02D961F
Human Metabolome Database HMDB0000826
IBM Patent System BEDE475EFB47E3BB09C9DBE961BCFAAC
KEGG Ligand C16537
LipidMaps LMFA01010015
Mcule MCULE-3630464562
Metabolights MTBLC42504
MolPort MolPort-001-792-028
Nikkaji J3.656K
PDBe F15
PubChem 13849
PubChem: Thomson Pharma 15342336
SureChEMBL SCHEMBL6311
ZINC ZINC000030731069

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