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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL107498
CHEMBL107498
Compound Name DECANOIC ACID
ChEMBL Synonyms Decanoic Acid | Decanoic Acid Anion
Max Phase 0
Trade Names
Molecular Formula C10H20O2

Additional synonyms for CHEMBL107498 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCCCCC(=O)O
Standard InChI InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H, ...
Download InChI
Standard InChI Key GHVNFZFCNZKVNT-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL107498

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
172.3 172.1463 3.66 8 37.29 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 2 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.79 - 3.75 1.17 0 12 0.57

Structural Alerts

There are 8 structural alerts for CHEMBL107498. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:GHVNFZFCNZKVNT-UHFFFAOYSA-N
PubChem SID: 144207082 SID: 144209407 SID: 144210684 SID: 17389668 SID: 26752972 SID: 85272325
Wikipedia Decanoic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL107498



ACToR 334-48-5 52627-73-3
Brenda 121933 15864 121938 2551 124336 136899 121936 4921
ChEBI 30813
DrugBank DB03600
eMolecules 488851
EPA CompTox Dashboard DTXSID9021554
FDA SRS 4G9EDB6V73
Guide to Pharmacology 5532
Human Metabolome Database HMDB0000511
IBM Patent System 53AD0A12143FD1B798A98927F291E521
KEGG Ligand C01571
LipidMaps LMFA01010010
Mcule MCULE-3914949169
Metabolights MTBLC30813
MolPort MolPort-000-881-523
Nikkaji J2.575E
NMRShiftDB 10008813
PDBe DKA
PubChem 2969
PubChem: Thomson Pharma 15171203
SureChEMBL SCHEMBL2682
ZINC ZINC000001529229

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