Molecule ID: 5258

IUPAC Name: sodium;4-phenylbutanoate

Description: The molecule is the organic sodium salt of 4-phenylbutyric acid. A prodrug for phenylacetate, it is used to treat urea cycle disorders. It has a role as a prodrug, an EC 3.5.1.98 (histone deacetylase) inhibitor, a neuroprotective agent and an orphan drug. It contains a 4-phenylbutyrate.

SMILES: O=C([O-])CCCc1ccccc1.[Na+]

SELFIES: [O][=C][Branch1][C][O-1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1].[Na+1]

InChI: InChI=1S/C10H12O2.Na/c11-10(12)8-4-7-9-5-2-1-3-6-9;/h1-3,5-6H,4,7-8H2,(H,11,12);/q;+1/p-1

Molecular Properties:
- Polar Surface Area: 40.1 Ų
- LogP: nan