ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL21708
CHEMBL21708
Compound Name 4-METHYLBENZOIC ACID
ChEMBL Synonyms P-Toluic Acid | 4-Methyl-Benzoic Acid
Max Phase 0
Trade Names
Molecular Formula C8H8O2

Additional synonyms for CHEMBL21708 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1ccc(cc1)C(=O)O
Standard InChI InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)
Standard InChI Key LPNBBFKOUUSUDB-UHFFFAOYSA-N

Alternate Forms of Compound in ChEMBL


CHEMBL21708

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
136.2 136.0524 1.95 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
4.37 - 2 -.79 1 10 0.64

Structural Alerts

There are no structural alerts for CHEMBL21708

Compound Cross References

ChemSpider ChemSpider:LPNBBFKOUUSUDB-UHFFFAOYSA-N
PubChem SID: 144208289 SID: 17389660
Wikipedia P-Toluic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL21708



ACToR 99-94-5 852148-36-8 25567-10-6
ChEBI 36635
eMolecules 532087
EPA CompTox Dashboard DTXSID6021618
FDA SRS A26GBX5SSV
Human Metabolome Database HMDB29635
IBM Patent System 90F933BE88EC96AB1F8DA787E12F98C0
KEGG Ligand C01454
Mcule MCULE-2497536187
MolPort MolPort-000-631-743
Nikkaji J5.162D
NMRShiftDB 10015968
PDBe 4MA
PubChem 7470
PubChem: Thomson Pharma 15297284
SureChEMBL SCHEMBL93638

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