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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL114957
CHEMBL114957
Compound Name TOLUIC ACID
ChEMBL Synonyms 2-Methyl-Benzoic Acid | Toluic Acid
Max Phase 0
Trade Names
Molecular Formula C8H8O2

Additional synonyms for CHEMBL114957 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1ccccc1C(=O)O
Standard InChI InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)
Standard InChI Key ZWLPBLYKEWSWPD-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL114957

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 1.69 1 37.3 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.95 - 2.13 -.84 1 10 0.64

Structural Alerts

There are no structural alerts for CHEMBL114957

Compound Cross References

ChemSpider ChemSpider:ZWLPBLYKEWSWPD-UHFFFAOYSA-N
PubChem SID: 144207284 SID: 17388812 SID: 56462791
Wikipedia O-Toluic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL114957



ACToR 118-90-1
Brenda 106914 19937 153703 163941 63268
ChEBI 36632
ChemicalBook CB5852905
eMolecules 532083
EPA CompTox Dashboard DTXSID6026161
FDA SRS 9NR3033Y0U
Human Metabolome Database HMDB0002340
IBM Patent System EC9B78E7278C35270F7E541A5953F039
KEGG Ligand C07215
Mcule MCULE-8662697935
Metabolights MTBLC36632
MolPort MolPort-000-871-570
Nikkaji J10.074I
NMRShiftDB 10009009
PDBe 3SK
PubChem 8373
PubChem: Thomson Pharma 15119990
SureChEMBL SCHEMBL4152
ZINC ZINC000001850420

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