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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL243816
CHEMBL243816
Compound Name 3-HYDROXYBENZALDEHYDE
ChEMBL Synonyms 3-Hydroxybenzaldehyd | 3-Hydroxybenzaldehyde
Max Phase 0
Trade Names
Molecular Formula C7H6O2

Additional synonyms for CHEMBL243816 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1cccc(C=O)c1
Standard InChI InChI=1S/C7H6O2/c8-5-6-2-1-3-7(9)4-6/h1-5,9H
Standard InChI Key IAVREABSGIHHMO-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL243816

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
122.1 122.0368 1.35 1 37.29 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 2 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.24 - 1.26 1.25 1 9 0.57

Structural Alerts

There are 6 structural alerts for CHEMBL243816. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:IAVREABSGIHHMO-UHFFFAOYSA-N
Wikipedia 3-Hydroxybenzaldehyde

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL243816



ACToR 100-83-4
Brenda 2331 34542 7334
ChEBI 16207
eMolecules 519571
EPA CompTox Dashboard DTXSID7059220
FDA SRS 8Z2819J40E
IBM Patent System D4E03E0E90F0B9729336F82E10644C69
KEGG Ligand C03067
Mcule MCULE-7122569137
MolPort MolPort-000-871-189
Nikkaji J43.313F
NMRShiftDB 10005761
PubChem 101
PubChem: Thomson Pharma 15237762
SureChEMBL SCHEMBL35726
ZINC ZINC000000901630

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