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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL16435
CHEMBL16435
Compound Name METHYL BENZOATE
ChEMBL Synonyms Benzoic acid methyl ester | Methyl benzoate
Max Phase 0
Trade Names
Molecular Formula C8H8O2

Additional synonyms for CHEMBL16435 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC(=O)c1ccccc1
Standard InChI InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3
Standard InChI Key QPJVMBTYPHYUOC-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL16435

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 1.47 1 26.3 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.12 2.12 1 10 0.55

Structural Alerts

There are 1 structural alerts for CHEMBL16435. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:QPJVMBTYPHYUOC-UHFFFAOYSA-N
PubChem SID: 144209030 SID: 144213515 SID: 17388921
Wikipedia Methyl_benzoate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL16435



ACToR 93-58-3
Brenda 22954
ChEBI 72775
ChemicalBook CB8252119
eMolecules 479759
EPA CompTox Dashboard DTXSID5025572
FDA SRS 6618K1VJ9T
Human Metabolome Database HMDB0033968
IBM Patent System 514E15C0C22785B8A0E2F5A7280A0257
Mcule MCULE-3681534655
Metabolights MTBLC72775
MolPort MolPort-001-783-861
Nikkaji J9.149I
NMRShiftDB 20034898
PubChem 7150
PubChem: Thomson Pharma 15264867
Rhea 72775
SureChEMBL SCHEMBL7200
ZINC ZINC000000156868

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