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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL578171
CHEMBL578171
Compound Name BENZYLIC ACID
ChEMBL Synonyms Benzylic Acid
Max Phase 0
Trade Names
Molecular Formula C14H12O3

Additional synonyms for CHEMBL578171 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)C(O)(c1ccccc1)c2ccccc2
Standard InChI InChI=1S/C14H12O3/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6 ...
Download InChI
Standard InChI Key UKXSKSHDVLQNKG-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL578171

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
228.2 228.0786 2.39 3 57.53 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 3 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.34 - 2.21 -1.44 2 17 0.85

Structural Alerts

There are 2 structural alerts for CHEMBL578171. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:UKXSKSHDVLQNKG-UHFFFAOYSA-N
Wikipedia Benzilic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL578171



ACToR 76-93-7
BindingDB 81768
Brenda 48994
ChEBI 39414
eMolecules 479546
EPA CompTox Dashboard DTXSID0058805
FDA SRS 8F6J993XXR
IBM Patent System 8153132FAE02FD05CDBDA6E24FA3F80B
Mcule MCULE-4278216166
Nikkaji J4.188B
NMRShiftDB 10005730
PDBe 0UT
PubChem 6463
PubChem: Thomson Pharma 15439718
SureChEMBL SCHEMBL7066
ZINC ZINC000006645452

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