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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

Structural Alerts

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

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

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
ChEBI 45919
DrugBank DB02448
eMolecules 532680
FDA SRS 19936LIY2V
Human Metabolome Database HMDB00910
IBM Patent System 33B8F8A94CA433E29ABA483C2799B60F
IBM Patents WO1995002582A1 EP1666930A1 US4462948 WO2010021751A1 EP2051781A1 EP0690044A2 US20040229163 EP0275358A1 US5519077 EP0030377A1 US20020028864 US6770625 EP1160236B1 EP1263730A1 US20100170146 EP2083044A1 US4048130 EP0623555A1 US20060121308 EP0284371B1 US20050222364 EP1591419A1 US20090182046 US20090068377 US6028083 US5039789 US4772426 WO2004014322A2 US20100152086 EP0550407A2 WO1995020563A1 EP1619040A2 WO2009094958A1 WO2007007287A2 US5104861 EP1498966A1 US20080220441 EP1969097A1 US20020099076 US20020183519 US7741425 US20050233901 US7714046 US4151173 WO2007145924A1 WO2005047508A1 WO2004026915A1 US6881813 EP1195409B1 EP1727858B1 US20080182202 US20030054509 US20020046806 US20100048438 US7595358 EP1784392A2 EP1206446B1 EP0275138A2 EP1768717A2 US20030035668 US20060013792 US20080254390 WO2003043628A1 US20090226538 US7517838 US20080033072 WO2007065017A3 US6197759 WO1998008854A2 EP1043021A1 EP1449654A1 US20040198782 US20100129756 US7115695 US20030176298 US20090035337 US4167725 EP2149548A1 WO2000042109A2 EP2100923A1 EP1484534B1 US20080268003 US6833421 EP1090954B1 US20080233431 WO2000063485A1 US4200708 EP2200960A2 US20080207475 US20100179105 US20090054837 US20090230850 US4818535 US4481186 US20040204457 US5883123 US20030008228 US20090036638 EP0839515A2 US4309374
KEGG Ligand C17076
MolPort MolPort-001-780-047
Nikkaji J1.715I
PDBe TDA
PubChem 12530
PubChem: Thomson Pharma 14822523
SureChEMBL SCHEMBL22778

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