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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL541
CHEMBL541
Compound Name BENZOIC ACID
ChEMBL Synonyms E210 | Benzoate | BENZOIC ACID
Max Phase 4 (Approved)
Trade Names
Molecular Formula C7H6O2

Additional synonyms for CHEMBL541 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)c1ccccc1
Standard InChI InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
Standard InChI Key WPYMKLBDIGXBTP-UHFFFAOYSA-N

Sources

  • British National Formulary
  • DrugMatrix
  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL541

Molecule Features

CHEMBL541 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Clinical Data

ClinicalTrials.gov BENZOIC ACID
The Cochrane Collaboration BENZOIC ACID

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
122.1 122.0368 1.46 1 37.29 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 2 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.2 - 1.56 -1.31 1 9 0.61

Structural Alerts

There are no structural alerts for CHEMBL541

Compound Cross References

ChemSpider ChemSpider:WPYMKLBDIGXBTP-UHFFFAOYSA-N
PubChem SID: 144209601 SID: 144210500 SID: 17390022
Wikipedia Benzoic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL541



ACToR 65-85-0 331473-08-6
BindingDB 197302
Brenda 498 105482 316
ChEBI 30746
DrugBank DB03793
DrugCentral 4664
eMolecules 478490
EPA CompTox Dashboard DTXSID6020143
FDA SRS 8SKN0B0MIM
Human Metabolome Database HMDB0001870
IBM Patent System 8F868D5CA1BE9126B02CFAB75AE0C011
KEGG Ligand C00539 C00180
LINCS LSM-37118
Mcule MCULE-4467353796
Metabolights MTBLC30746
MolPort MolPort-000-871-563
Nikkaji J2.358B
NMRShiftDB 10022010
PDBe BEZ
PharmGKB PA448578
PubChem 243 20144841
PubChem: Thomson Pharma 15170603
SureChEMBL SCHEMBL1378
ZINC ZINC000000001011

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/WPYMKLBDIGXBTP-UHFFFAOYSA-N spacer
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