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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL455506
CHEMBL455506
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C7H8O2

Additional synonyms for CHEMBL455506 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=O)c1oc(C)cc1
Standard InChI InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3
Standard InChI Key KEFJLCGVTHRGAH-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL455506

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
124.1 124.0524 1.79 1 30.21 -


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
- - .36 .36 1 9 0.53

Structural Alerts

There are 1 structural alerts for CHEMBL455506. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KEFJLCGVTHRGAH-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL455506



ACToR 1193-79-9
ChEBI 562752
ChemicalBook CB4460042
eMolecules 495946
EPA CompTox Dashboard DTXSID70152409
FDA SRS IY49408H2O
Human Metabolome Database HMDB0035226
IBM Patent System EB58D9CA99D82234B086D99E14A053E8
Mcule MCULE-9973272981
MolPort MolPort-001-769-615
Nikkaji J40.148J
NMRShiftDB 20035583
PubChem 14514
PubChem: Thomson Pharma 15995053
SureChEMBL SCHEMBL183532
ZINC ZINC000001596545

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