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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL460124
CHEMBL460124
Compound Name BENZYL SALICYLATE
ChEMBL Synonyms Benzyl Salicylate
Max Phase 0
Trade Names
Molecular Formula C14H12O3

Additional synonyms for CHEMBL460124 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1ccccc1C(=O)OCc2ccccc2
Standard InChI InChI=1S/C14H12O3/c15-13-9-5-4-8-12(13)14(16)17-10-11-6-2-1- ...
Download InChI
Standard InChI Key ZCTQGTTXIYCGGC-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL460124

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
228.3 228.0786 2.75 3 46.53 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.11 - 4.21 4.13 2 17 0.82

Structural Alerts

There are 1 structural alerts for CHEMBL460124. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZCTQGTTXIYCGGC-UHFFFAOYSA-N
PubChem SID: 144209067 SID: 144213363 SID: 17389153 SID: 26753001 SID: 85272321
Wikipedia Benzyl_salicylate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL460124



ACToR 118-58-1
Brenda 166754
ChemicalBook CB3484524
eMolecules 478798
EPA CompTox Dashboard DTXSID1024598
FDA SRS WAO5MNK9TU
Human Metabolome Database HMDB0029818
IBM Patent System FF907F30657495FFF943BFAF0831C7F6
Mcule MCULE-2477442780
MolPort MolPort-001-792-256
Nikkaji J36.457F
NMRShiftDB 20044893
PubChem 8363
PubChem: Thomson Pharma 14868116
SureChEMBL SCHEMBL15573
ZINC ZINC000000388079

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