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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL105912
CHEMBL105912
Compound Name RASPBERRYKETONE
ChEMBL Synonyms Raspberry Ketone | Raspberryketone
Max Phase 0
Trade Names
Molecular Formula C10H12O2

Additional synonyms for CHEMBL105912 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=O)CCc1ccc(O)cc1
Standard InChI InChI=1S/C10H12O2/c1-8(11)2-3-9-4-6-10(12)7-5-9/h4-7,12H,2-3 ...
Download InChI
Standard InChI Key NJGBTKGETPDVIK-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL105912

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
164.2 164.0837 1.81 3 37.29 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 2 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.99 - 1.31 1.31 1 12 0.74

Structural Alerts

There are 2 structural alerts for CHEMBL105912. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NJGBTKGETPDVIK-UHFFFAOYSA-N
PubChem SID: 144211776
Wikipedia Raspberry_ketone

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL105912



ACToR 5471-51-2
BindingDB 50315100
Brenda 172922
ChEBI 68656
eMolecules 485834
EPA CompTox Dashboard DTXSID5044495
FDA SRS 7QY1MH15BG
Human Metabolome Database HMDB0033723
IBM Patent System 267DC8147D26FE6914ADD5429CA43CD5
Mcule MCULE-8771951405
Metabolights MTBLC68656
MolPort MolPort-000-146-109
Nikkaji J31.103K
PubChem 21648
PubChem: Thomson Pharma 14891717
SureChEMBL SCHEMBL43308
ZINC ZINC000000154632

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