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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1305819
CHEMBL1305819
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C4H6O3

Additional synonyms for CHEMBL1305819 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=O)OC(=O)C
Standard InChI InChI=1S/C4H6O3/c1-3(5)7-4(2)6/h1-2H3
Standard InChI Key WFDIJRYMOXRFFG-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1305819

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
102.1 102.0317 0.1 0 43.37 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 0 0 3 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - -.16 -.16 0 7 0.32

Structural Alerts

There are 10 structural alerts for CHEMBL1305819. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WFDIJRYMOXRFFG-UHFFFAOYSA-N
PubChem SID: 144207476 SID: 17389207 SID: 85148742

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1305819



ACToR 108-24-7
Brenda 110486 3322 92182
ChEBI 36610
eMolecules 491159
EPA CompTox Dashboard DTXSID0024395
FDA SRS 2E48G1QI9Q
Human Metabolome Database HMDB0031646
IBM Patent System 4B64A5FFD71FA7E28FB296AFFB74BEA6
Mcule MCULE-9184217748
Metabolights MTBLC36610
Nikkaji J2.417A
NMRShiftDB 10016742
PubChem 7918
PubChem: Thomson Pharma 15218754
SureChEMBL SCHEMBL523
ZINC ZINC000008585917

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