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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL190927
CHEMBL190927
Compound Name
ChEMBL Synonyms 4-Methylbenzaldehyde | 4-Methyl-Benzaldehyde
Max Phase 0
Trade Names
Molecular Formula C8H8O

Additional synonyms for CHEMBL190927 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1ccc(C=O)cc1
Standard InChI InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3
Standard InChI Key FXLOVSHXALFLKQ-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL190927

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 2.08 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
- - 1.9 1.9 1 9 0.52

Structural Alerts

There are 6 structural alerts for CHEMBL190927. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FXLOVSHXALFLKQ-UHFFFAOYSA-N
PubChem SID: 251919762
Wikipedia 4-Methylbenzaldehyde

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL190927



ACToR 104-87-0
BindingDB 50159265
Brenda 2073 124484 122704 12649 8168 26579
ChEBI 28617
eMolecules 532081
EPA CompTox Dashboard DTXSID9041520
FDA SRS GAX22QZ28Q
Human Metabolome Database HMDB0029638
IBM Patent System C2292FF1D3E0AA8F96666A9C2046FF1F
KEGG Ligand C06758
Mcule MCULE-2461351642
Metabolights MTBLC28617
MolPort MolPort-000-141-279
Nikkaji J5.036I
NMRShiftDB 9674
PubChem 7725
PubChem: Thomson Pharma 14867227
SureChEMBL SCHEMBL29171
ZINC ZINC000000896404

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