butyric acid   

GtoPdb Ligand ID: 1059

Synonyms: butanoic acid | butyrate | C4
Comment: Butyric acid (butyrate) inhibits class I and II HDACs [2,8].
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 37.3
Molecular weight 88.05
XLogP 0.74
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCCC(=O)O
Isomeric SMILES CCCC(=O)O
InChI InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)
InChI Key FERIUCNNQQJTOY-UHFFFAOYSA-N
Classification
Compound class Metabolite or derivative
IUPAC Name
butanoic acid
Synonyms
butanoic acid | butyrate | C4
Database Links
BindingDB Ligand 26109
CAS Registry No. 107-92-6 (source: DrugBank)
ChEBI CHEBI:30772
ChEMBL Ligand CHEMBL14227
DrugBank Ligand DB03568
GtoPdb PubChem SID 135650039
PubChem CID 264
RCSB PDB Ligand BUA
Search Google for chemical match using the InChIKey FERIUCNNQQJTOY-UHFFFAOYSA-N
Search Google for chemicals with the same backbone FERIUCNNQQJTOY
Search UniChem for chemical match using the InChIKey FERIUCNNQQJTOY-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone FERIUCNNQQJTOY
Wikipedia Butyric_acid