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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL161577
CHEMBL161577
Compound Name CUMINALDEHYDE
ChEMBL Synonyms 4-Isopropylbenzaldehyde | 4-Isopropyl-Benzaldehyde | Cuminaldehyde
Max Phase 0
Trade Names
Molecular Formula C10H12O

Additional synonyms for CHEMBL161577 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)c1ccc(C=O)cc1
Standard InChI InChI=1S/C10H12O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-8H,1-2H3
Standard InChI Key WTWBUQJHJGUZCY-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL161577

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
148.2 148.0888 2.78 2 17.07 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.21 3.21 1 11 0.59

Structural Alerts

There are 6 structural alerts for CHEMBL161577. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WTWBUQJHJGUZCY-UHFFFAOYSA-N
PubChem SID: 144211029
Wikipedia Cuminaldehyde

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL161577



ACToR 122-03-2
BindingDB 50139366
Brenda 74490 49329 20008 4404 152312 147174
ChEBI 28671
eMolecules 480952
EPA CompTox Dashboard DTXSID9021974
FDA SRS O0893NC35F
Human Metabolome Database HMDB0002214
IBM Patent System F5A162502CCC0E68BC259E2A54D56414
KEGG Ligand C06577
Mcule MCULE-4415970320
Metabolights MTBLC28671
MolPort MolPort-000-871-215
Nikkaji J5.347C
NMRShiftDB 10024885
PubChem 326
PubChem: Thomson Pharma 15321589
SureChEMBL SCHEMBL87226
ZINC ZINC000000968248

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