OCTANOIC ACID

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Synonyms
Status
Molecule Category Free-form
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

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - - 3.49-9.49
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Electrophorus electricus
- - - - 9.49
Equus caballus
- - - - 3.49

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
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