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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL55517
CHEMBL55517
Compound Name DIETHYL PYROCARBONATE
ChEMBL Synonyms Diethyl Pyrocarbonate
Max Phase 0
Trade Names
Molecular Formula C6H10O5

Additional synonyms for CHEMBL55517 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOC(=O)OC(=O)OCC
Standard InChI InChI=1S/C6H10O5/c1-3-9-5(7)11-6(8)10-4-2/h3-4H2,1-2H3
Standard InChI Key FFYPMLJYZAEMQB-UHFFFAOYSA-N

Sources

  • Patent Bioactivity Data
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL55517

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
162.1 162.0528 1.32 2 61.83 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 0 0 5 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 1.1 1.1 0 11 0.45

Structural Alerts

There are 9 structural alerts for CHEMBL55517. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FFYPMLJYZAEMQB-UHFFFAOYSA-N
Wikipedia Diethylpyrocarbonate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL55517



ACToR 1609-47-8
BindingDB 50035000
Brenda 93351 2270 44038 463 310 103880 9161 24059
ChEBI 59051
ChemicalBook CB2300384
eMolecules 482836
EPA CompTox Dashboard DTXSID2051764
FDA SRS LMR3LZG146
Human Metabolome Database HMDB0032873
IBM Patent System E66861FC86A02700EA28BFC635948E79
KEGG Ligand C11592
Mcule MCULE-5668620613
MolPort MolPort-003-926-918
Nikkaji J13.055I
NMRShiftDB 10009113
PubChem 3051
PubChem: Thomson Pharma 15141011
SureChEMBL SCHEMBL15582
ZINC ZINC000008419346

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