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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL510714
CHEMBL510714
Compound Name ETHYL BENZOATE
ChEMBL Synonyms Ethyl Benzoate
Max Phase 0
Trade Names
Molecular Formula C9H10O2

Additional synonyms for CHEMBL510714 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOC(=O)c1ccccc1
Standard InChI InChI=1S/C9H10O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3
Standard InChI Key MTZQAGJQAFMTAQ-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL510714

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
150.2 150.0681 1.86 2 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
- - 2.63 2.63 1 11 0.6

Structural Alerts

There are 1 structural alerts for CHEMBL510714. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MTZQAGJQAFMTAQ-UHFFFAOYSA-N
PubChem SID: 144212338
Wikipedia Ethyl_benzoate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL510714



ACToR 93-89-0
BindingDB 50304448
Brenda 33908
ChemicalBook CB9318180
eMolecules 479687
EPA CompTox Dashboard DTXSID3038696
FDA SRS J115BRJ15H
Human Metabolome Database HMDB0033967
IBM Patent System 620D96F122BD953C82D0E745EC1B8F3E
Mcule MCULE-1461486723
MolPort MolPort-001-783-862
Nikkaji J3.220D
NMRShiftDB 10008701
PubChem 7165
PubChem: Thomson Pharma 15146841
SureChEMBL SCHEMBL55674
ZINC ZINC000000404389

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