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ChEMBL Statistics
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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

Structural Alerts

There are no structural alerts for CHEMBL21708

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

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
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
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