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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL52084
CHEMBL52084
Compound Name ACRYLIC ACID ETHYL ESTER
ChEMBL Synonyms Acrylic Acid Ethyl Ester
Max Phase 0
Trade Names
Molecular Formula C5H8O2

Additional synonyms for CHEMBL52084 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOC(=O)C=C
Standard InChI InChI=1S/C5H8O2/c1-3-5(6)7-4-2/h3H,1,4H2,2H3
Standard InChI Key JIGUQPWFLRLWPJ-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL52084

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
100.1 100.0524 1.07 3 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
- - 1.3 1.3 0 7 0.39

Structural Alerts

There are 10 structural alerts for CHEMBL52084. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JIGUQPWFLRLWPJ-UHFFFAOYSA-N
PubChem SID: 144209711
Wikipedia Ethyl_acrylate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL52084



ACToR 153313-65-6 140-88-5 116404-62-7
Brenda 87581 44118
ChEBI 82327
eMolecules 474898
EPA CompTox Dashboard DTXSID4020583
FDA SRS 71E6178C9T
Human Metabolome Database HMDB0033978
IBM Patent System 4E2B987487910DCC18F890241AB15F44 0CEE668954796BD6CF93F9169BC1A691 98DDA663F6E6F632DA9D010BDB6E4161 261AA3E2F40744C6F27308FBA4751D13
KEGG Ligand C19238
LipidMaps LMFA07010505
Mcule MCULE-9281713240
MolPort MolPort-001-773-528
Nikkaji J2.534H
NMRShiftDB 10008695
PubChem 8821
PubChem: Thomson Pharma 15140939
SureChEMBL SCHEMBL3180
ZINC ZINC000001586528

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