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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL15972
CHEMBL15972
Compound Name BENZALDEHYDE
ChEMBL Synonyms BENZALDEHYDE
Max Phase 0
Trade Names
Molecular Formula C7H6O

Additional synonyms for CHEMBL15972 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=Cc1ccccc1
Standard InChI InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H
Standard InChI Key HUMNYLRZRPPJDN-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL15972

Molecule Features

CHEMBL15972 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov BENZALDEHYDE
The Cochrane Collaboration BENZALDEHYDE

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
106.1 106.0419 1.59 1 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
- - 1.45 1.45 1 8 0.5

Structural Alerts

There are 6 structural alerts for CHEMBL15972. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HUMNYLRZRPPJDN-UHFFFAOYSA-N
PubChem SID: 124891411 SID: 144206620 SID: 144206795 SID: 144207832 SID: 17390026
Wikipedia Benzaldehyde

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL15972



ACToR 100-52-7
BindingDB 50139371
Brenda 29773 105513 20129 146 84257 152685
ChEBI 17169
eMolecules 477086
EPA CompTox Dashboard DTXSID8039241
FDA SRS TA269SD04T
Human Metabolome Database HMDB0006115
IBM Patent System A2AADB7EE87941EC7EF8A2C7FB6005E7
KEGG Ligand C00193 C00261
Mcule MCULE-7744113682
Metabolights MTBLC17169
Nikkaji J4.010J
NMRShiftDB 10005737
PDBe HBX
PubChem 240
PubChem: Thomson Pharma 15119728
Rhea 17169
SureChEMBL SCHEMBL573
ZINC ZINC000000895145

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