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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL324846
CHEMBL324846
Compound Name OCTANOIC ACID
ChEMBL Synonyms Octanoic Acid
Max Phase 1
Trade Names
Molecular Formula C8H16O2

Additional synonyms for CHEMBL324846 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCCC(=O)O
Standard InChI InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)
Standard InChI Key WWZKQHOCKIZLMA-UHFFFAOYSA-N

Molecule Features

CHEMBL324846 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

Structural Alerts

There are 5 structural alerts for CHEMBL324846. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL324846

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
144.2 144.115 2.74 6 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
4.78 - 2.74 .15 0 10 0.58

Compound Cross References

ChemSpider ChemSpider:WWZKQHOCKIZLMA-UHFFFAOYSA-N
PubChem SID: 144204596 SID: 144208477 SID: 144210663 SID: 17388833 SID: 17389655 SID: 85272331
Wikipedia Caprylic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL324846



ACToR 124-07-2 68937-75-7
ChEBI 28837
DrugBank DB04519
eMolecules 488981
FDA SRS OBL58JN025
Guide to Pharmacology 4585
Human Metabolome Database HMDB00482
IBM Patent System DD89E51904C492C13B4CFC56CBF2759E
KEGG Ligand C06423
Mcule MCULE-5193957469
MolPort MolPort-001-792-057
Nikkaji J2.013C
PDBe OCA
PubChem 379
PubChem: Thomson Pharma 14747813
SureChEMBL SCHEMBL3933

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