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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL107874
CHEMBL107874
Compound Name TRIDECANOATE
ChEMBL Synonyms Tridecanoic Acid Anion | Tridecanoic Acid
Max Phase 0
Trade Names
Molecular Formula C13H26O2

Additional synonyms for CHEMBL107874 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCCCCCCCC(=O)O
Standard InChI InChI=1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12 ...
Download InChI
Standard InChI Key SZHOJFHSIKHZHA-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL107874

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
214.3 214.1933 5.02 11 37.29 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 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 - 5.28 2.69 0 15 0.49

Structural Alerts

There are 9 structural alerts for CHEMBL107874. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:SZHOJFHSIKHZHA-UHFFFAOYSA-N
PubChem SID: 144207735
Wikipedia Tridecylic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL107874



ACToR 68990-37-4 638-53-9 68002-90-4
Brenda 137289 30483
ChEBI 45919
DrugBank DB02448
eMolecules 532680
EPA CompTox Dashboard DTXSID4021684
FDA SRS 19936LIY2V
Human Metabolome Database HMDB0000910
IBM Patent System 33B8F8A94CA433E29ABA483C2799B60F
KEGG Ligand C17076
LipidMaps LMFA01010013
Metabolights MTBLC45919
MolPort MolPort-001-780-047
Nikkaji J1.715I
PDBe TDA
PubChem 12530
PubChem: Thomson Pharma 14822523
SureChEMBL SCHEMBL22778
ZINC ZINC000001628119

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