PAC

2-PHENYLACETIC ACID

Created: 1999-07-08
Last modified:  2024-09-27

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count18
Chiral Atom Count0
Bond Count18
Aromatic Bond Count6
2D diagram of PAC
Toggle HydrogenToggle Labels

Chemical Component Summary

Name2-PHENYLACETIC ACID
Systematic Name (OpenEye OEToolkits)2-phenylethanoic acid
FormulaC8 H8 O2
Molecular Weight136.148
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(O)Cc1ccccc1
SMILESCACTVS3.341OC(=O)Cc1ccccc1
SMILESOpenEye OEToolkits1.5.0c1ccc(cc1)CC(=O)O
Canonical SMILESCACTVS3.341 OC(=O)Cc1ccccc1
Canonical SMILESOpenEye OEToolkits1.5.0 c1ccc(cc1)CC(=O)O
InChIInChI1.03 InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)
InChIKeyInChI1.03 WLJVXDMOQOGPHL-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank IDDB09269 
NamePhenylacetic acid
Groups approved
DescriptionPhenylacetic acid is an organic compound containing a phenyl functional group and a carboxylic acid functional group. It is a white solid with a disagreeable odor. Because it is used in the illicit production of phenylacetone (used in the manufacture of substituted amphetamines), it is subject to controls in countries including the United States and China.
Synonyms
  • Sodium phenylacetate
  • .OMEGA.-PHENYLACETIC ACID
  • ASTUGENAL COMPONENT PHENYLACETIC ACID
  • α-toluic acid
  • ANTINEOPLASTON AS 2-1 COMPONENT PHENYLACETIC ACID
Brand Names
  • Sodium Phenylacetate and Sodium Benzoate
  • Sodium Phenylacetate and sodium benzoate
  • SODIUM PHENYLACETATE and SODIUM BENZOATE
  • Sodium phenylacetate and Sodium benzoate
  • Ammonul
IndicationFor use as adjunctive therapy for the treatment of acute hyperammonemia and associated encephalopathy in patients with deficiencies in enzymes of the urea cycle.
Categories
  • Acids, Carbocyclic
  • Alimentary Tract and Metabolism
  • Ammonium Ion Binding Activity
  • Nitrogen Binding Agent
  • Noxae
ATC-CodeA16AX30
CAS number103-82-2

Drug Targets

NameTarget SequencePharmacological ActionActions
Liver carboxylesterase 1MWLRAFILATLSASAAWGHPSSPPVVDTVHGKVLGKFVSLEGFAQPVAIF...unknownsubstrate
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
PubChem 999
ChEMBL CHEMBL1044
ChEBI CHEBI:30745
CCDC/CSD ZZZMLY01, FAKLEL, FAKKOU, MECHAF, UFETAA, RIGMEA, FAKKUA, QEQBEU, AHASUX, KABLEG, FAKLAH, ZZZMLY02, XULVEI, KUZZAH, QEQBIY, VIJTIR, ITAQOM