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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL161598
CHEMBL161598
Compound Name ANISALDEHYDE
ChEMBL Synonyms 4-Methoxy-Benzaldehyde | Anisaldehyde | 4-Methoxybenzaldehyde
Max Phase 0
Trade Names
Molecular Formula C8H8O2

Additional synonyms for CHEMBL161598 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(C=O)cc1
Standard InChI InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3
Standard InChI Key ZRSNZINYAWTAHE-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL161598

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
136.2 136.0524 1.51 2 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
- - 1.64 1.64 1 10 0.58

Structural Alerts

There are 6 structural alerts for CHEMBL161598. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZRSNZINYAWTAHE-UHFFFAOYSA-N
PubChem SID: 144209141 SID: 144213648 SID: 17388801 SID: 56436652
Wikipedia 4-Anisaldehyde

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL161598



ACToR 123-11-5 50984-52-6
BindingDB 50139370
Brenda 55802 4039 2471 1016 8164 137028 14732 124483 137101
ChEBI 28235
ChemicalBook CB7491195
eMolecules 477886
EPA CompTox Dashboard DTXSID2026997
FDA SRS 9PA5V6656V
Human Metabolome Database HMDB0029686
IBM Patent System 901447638A0E7C5B5F336D3E48CB3CF4
KEGG Ligand C10761
Mcule MCULE-9537754812
Metabolights MTBLC28235
MolPort MolPort-000-871-198
Nikkaji J3.618H
NMRShiftDB 10008947
PubChem 31244
PubChem: Thomson Pharma 15321422
SureChEMBL SCHEMBL1100
ZINC ZINC000000157146

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