BEZ

BENZOIC ACID

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

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Chemical Details

Formal Charge0
Atom Count15
Chiral Atom Count0
Bond Count15
Aromatic Bond Count6
2D diagram of BEZ
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Chemical Component Summary

NameBENZOIC ACID
Systematic Name (OpenEye OEToolkits)benzoic acid
FormulaC7 H6 O2
Molecular Weight122.121
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)c1ccccc1
SMILESCACTVS3.370OC(=O)c1ccccc1
SMILESOpenEye OEToolkits1.7.6c1ccc(cc1)C(=O)O
Canonical SMILESCACTVS3.370 OC(=O)c1ccccc1
Canonical SMILESOpenEye OEToolkits1.7.6 c1ccc(cc1)C(=O)O
InChIInChI1.03 InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
InChIKeyInChI1.03 WPYMKLBDIGXBTP-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank IDDB03793 
NameBenzoic acid
Groups
  • approved
  • investigational
DescriptionA fungistatic compound that is widely used as a food preservative. It is conjugated to GLYCINE in the liver and excreted as hippuric acid. As the sodium salt form, sodium benzoate is used as a treatment for urea cycle disorders due to its ability to bind amino acids. This leads to excretion of these amino acids and a decrease in ammonia levels. Recent research shows that sodium benzoate may be beneficial as an add-on therapy (1 gram/day) in schizophrenia. Total Positive and Negative Syndrome Scale scores dropped by 21% compared to placebo.
Synonyms
  • Calcium benzoate
  • Sodium benzoate
  • Benzoic acid
Brand Names
  • Sodium Phenylacetate and Sodium Benzoate
  • Urophen Mb
  • Ammonul
  • S Panax All In One Mist
  • Methylphen
Categories
  • Acids, Carbocyclic
  • Alimentary Tract and Metabolism
  • Ammonium Ion Binding Activity
  • Anti-Infective Agents
  • Antifungal Agents
ATC-Code
  • A16AX30
  • A16AX11
  • V04CG30
CAS number65-85-0

Drug Targets

NameTarget SequencePharmacological ActionActions
Solute carrier family 15 member 1MGMSKSHSFFGYPLSIFFIVVNEFCERFSYYGMRAILILYFTNFISWDDN...unknown
Cocaine esteraseMVDGNYSVASNVMVPMRDGVRLAVDLYRPDADGPVPVLLVRNPYDKFDVF...unknownproduct of
D-amino-acid oxidaseMRVVVIGAGVIGLSTALCIHERYHSVLQPLDIKVYADRFTPLTTTDVAAG...unknown
Chlorocatechol 1,2-dioxygenaseMANTRVIELFDEFTDLIRDFIVRHEITTPEYETIMQYMISVGEAGEWPLW...unknownsubstrate
2-hydroxy-6-oxo-7-methylocta-2,4-dienoate hydrolaseMANLEIGKSILAAGVLTNYHDVGEGQPVILIHGSGPGVSAYANWRLTIPA...unknown
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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
Pharos CHEMBL541
PubChem 20144841, 243
ChEMBL CHEMBL541
ChEBI CHEBI:30746
CCDC/CSD AFEREK, CUPCEY, AYUNUE, DUYWAV, EMOCUF, BUCCAG, BENZAC12, BUDWEC, CUCSEY10, CUSSOZ, DIKDOR, DAWKIX, BENZAC21, CILLEQ, CILMAN, DUPJEE, CICZUL, CILLOA, DOGBAF, CUCSEY01, EZOLOW, EXEYOW, EJOKAR, BENZAC20, COZXOF, COZXIZ, EJOKAR01, AWESUR, EJOKAR02, EZIFID, DUTSOB, COZXUL, EMOCOZ, EQOPUV, EBUZAG
COD 7200221, 7200222, 7200223, 7215557, 7215558, 7215559, 7210454, 2225365, 2225405