OCTANOIC ACID

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Synonyms
Status
Molecule Category UNKNOWN
UNII OBL58JN025
EPA CompTox DTXSID3021645

Structure

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

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H16O2
Molecular Weight 144.21
AlogP 2.43
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 37.3
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 10.0
Assay Description Organism Bioactivity Reference
Inhibition of electric eel AChE at 10 M using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured at 1 min intervals for 30 mins by Ellman's method Electrophorus electricus 9.49 %
Inhibition of equine serum BuChE at 10 M using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured at 1 min intervals for 30 mins by Ellman's method Equus caballus 3.49 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 32.09 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus 0.01 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus 0.01 %

Cross References

Resources Reference
ChEBI 28837
ChEMBL CHEMBL324846
DrugBank DB04519
DrugCentral 3998
FDA SRS OBL58JN025
Human Metabolome Database HMDB0000482
Guide to Pharmacology 4585
KEGG C06423
PDB OCA
SureChEMBL SCHEMBL3933
ZINC ZINC000001530416
CONTENTS