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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL177114
CHEMBL177114
Compound Name MALONIC ACID DIETHYL ESTER
ChEMBL Synonyms Malonic Acid Diethyl Ester
Max Phase 0
Trade Names
Molecular Formula C7H12O4

Additional synonyms for CHEMBL177114 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOC(=O)CC(=O)OCC
Standard InChI InChI=1S/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h3-5H2,1-2H3
Standard InChI Key IYXGSMUGOJNHAZ-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL177114

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
160.2 160.0736 0.75 6 52.6 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 0 0 4 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.84 - .9 .9 0 11 0.43

Structural Alerts

There are 4 structural alerts for CHEMBL177114. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:IYXGSMUGOJNHAZ-UHFFFAOYSA-N
PubChem SID: 144208560 SID: 144213248
Wikipedia Diethyl_malonate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL177114



ACToR 105-53-3
Brenda 29940
eMolecules 487298
EPA CompTox Dashboard DTXSID7021863
FDA SRS 53A58PA183
Human Metabolome Database HMDB0029573
IBM Patent System 8E5B9C473546D0E6CC3BAEE6679324C8
Mcule MCULE-8243470790
MolPort MolPort-000-871-970
Nikkaji J3.234D
NMRShiftDB 10008697
PubChem 7761
PubChem: Thomson Pharma 14772422
SureChEMBL SCHEMBL8636
ZINC ZINC000001648281

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