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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL102970
CHEMBL102970
Compound Name PYRIDOXAL
ChEMBL Synonyms Pyridoxal
Max Phase 0
Trade Names
Molecular Formula C8H9NO3

Additional synonyms for CHEMBL102970 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1ncc(CO)c(C=O)c1O
Standard InChI InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3 ...
Download InChI
Standard InChI Key RADKZDMFGJYCBB-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL102970

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
167.2 167.0582 0.4 2 70.42 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.69 - .5 .29 1 12 0.63

Structural Alerts

There are 6 structural alerts for CHEMBL102970. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RADKZDMFGJYCBB-UHFFFAOYSA-N
PubChem SID: 170466865 SID: 26754377 SID: 29215199 SID: 29215200
Wikipedia Pyridoxal

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL102970



ACToR 66-72-8
BindingDB 50366979
Brenda 608
ChEBI 17310
DrugBank DB00147
DrugCentral 4134
eMolecules 1012333
EPA CompTox Dashboard DTXSID4046020
FDA SRS 3THM379K8A
Human Metabolome Database HMDB0001545
IBM Patent System 824B721C162A444E86B83FDDA14FCF13
KEGG Ligand C00250
Mcule MCULE-3872885941
Metabolights MTBLC17310
MolPort MolPort-001-792-196
Nikkaji J2.361B
PDBe PXL
PharmGKB PA164749166
PubChem 1050
PubChem: Thomson Pharma 15321824 16093615
Recon pydx
Rhea 17310
SureChEMBL SCHEMBL29906
ZINC ZINC000000120249

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