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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1470323
CHEMBL1470323
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C4H6O2

Additional synonyms for CHEMBL1470323 found using NCI Chemical Identifier Resolver

Compound Representations

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

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1470323

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 0.69 1 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
- - .63 .63 0 6 0.35

Structural Alerts

There are 6 structural alerts for CHEMBL1470323. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XTXRWKRVRITETP-UHFFFAOYSA-N
PubChem SID: 144208015 SID: 17389688

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1470323



ACToR 108-05-4 95656-88-5
Brenda 1635
ChEBI 46916
ChemicalBook CB7852732
eMolecules 510784
EPA CompTox Dashboard DTXSID3021431
FDA SRS L9MK238N77
Human Metabolome Database HMDB0031209
IBM Patent System EF22CC2FCA97D9E722E39B60152C7684 796659469200EEC45D81A446A8098449
KEGG Ligand C19309
Mcule MCULE-7626795765
MolPort MolPort-001-781-486
Nikkaji J2.860F
NMRShiftDB 8407
PubChem 7904
PubChem: Thomson Pharma 16935279
SureChEMBL SCHEMBL1438
ZINC ZINC000001586656

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