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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL9019
CHEMBL9019
Compound Name ACRYLIC ACID METHYL ESTER
ChEMBL Synonyms Acrylic Acid Methyl Ester
Max Phase 0
Trade Names
Molecular Formula C4H6O2

Additional synonyms for CHEMBL9019 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC(=O)C=C
Standard InChI InChI=1S/C4H6O2/c1-3-4(5)6-2/h3H,1H2,2H3
Standard InChI Key BAPJBEWLBFYGME-UHFFFAOYSA-N

Structural Alerts

There are 9 structural alerts for CHEMBL9019. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL9019

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
86.1 86.0368 0.72 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
- - .79 .79 0 6 0.37

Compound Cross References

ChemSpider ChemSpider:BAPJBEWLBFYGME-UHFFFAOYSA-N
PubChem SID: 144208198
Wikipedia Methyl_acrylate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL9019



ACToR 96-33-3 102256-29-1
eMolecules 474914
FDA SRS WC487PR91H
Human Metabolome Database HMDB33977
IBM Patent System FD035094FC5253ACA01E3F90E6D480F5 625C30705439AA63E4A4D4889D0EFCEB 980DF17F96B5F61AC7DED004CB09545E 163AAB0AAD9AF31BAC604993CCD6AF2D
KEGG Ligand C19443
Mcule MCULE-6010665978
MolPort MolPort-000-872-066
Nikkaji J3.967E
NMRShiftDB 8409
PubChem 7294
PubChem: Thomson Pharma 15146317
SureChEMBL SCHEMBL9108
ZINC ZINC01608901

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