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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1233464
CHEMBL1233464
Compound Name PHENYLACETALDEHYDE
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C8H8O

Additional synonyms for CHEMBL1233464 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=CCc1ccccc1
Standard InChI InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2
Standard InChI Key DTUQWGWMVIHBKE-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1233464

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
120.2 120.0575 1.43 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
- - 1.76 1.76 1 9 0.54

Structural Alerts

There are 6 structural alerts for CHEMBL1233464. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:DTUQWGWMVIHBKE-UHFFFAOYSA-N
PubChem SID: 144208780 SID: 144213262

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1233464



ACToR 122-78-1
Brenda 23159 43194 17670 36194 38599 769 153698 16761
ChEBI 16424
ChemicalBook CB7852954
DrugBank DB02178
eMolecules 478134
EPA CompTox Dashboard DTXSID3021483
FDA SRS U8J5PLW9MR
Human Metabolome Database HMDB0006236
IBM Patent System A348A172A68B0AC4EACE38E23766FBCF
KEGG Ligand C00601
Mcule MCULE-3725701027
Metabolights MTBLC16424
MolPort MolPort-001-780-108
Nikkaji J2.494E
NMRShiftDB 10024902
PDBe HY1
PubChem 998
PubChem: Thomson Pharma 14769316
Recon pacald
Rhea 16424
SureChEMBL SCHEMBL18972
ZINC ZINC000000895323

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