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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL31422
CHEMBL31422
Compound Name MALTOL
ChEMBL Synonyms MALTOL | E636
Max Phase 3
Trade Names
Molecular Formula C6H6O3

Additional synonyms for CHEMBL31422 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1=C(O)C(=O)C=CO1
Standard InChI InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3
Standard InChI Key XPCTZQVDEJYUGT-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL31422

Molecule Features

CHEMBL31422 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 MALTOL
The Cochrane Collaboration MALTOL

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
126.1 126.0317 -0.22 0 46.53 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.41 - .07 .03 0 9 0.49

Structural Alerts

There are 5 structural alerts for CHEMBL31422. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XPCTZQVDEJYUGT-UHFFFAOYSA-N
PubChem SID: 11532903 SID: 144209413 SID: 144210438 SID: 26747324 SID: 69424
Wikipedia Maltol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL31422



ACToR 118-71-8
Brenda 44395 29002
ChEBI 69438
eMolecules 521163
EPA CompTox Dashboard DTXSID0025523
FDA SRS 3A9RD92BS4
Human Metabolome Database HMDB0030776
IBM Patent System A739F1A66FF1271BC21355799CD3A528
KEGG Ligand C11918
LINCS LSM-37076
Mcule MCULE-2376032845
Metabolights MTBLC69438
MolPort MolPort-000-741-877
NIH Clinical Collection SAM001246871
Nikkaji J2.910F
NMRShiftDB 20180003
PubChem 8369
PubChem: Thomson Pharma 15321314
SureChEMBL SCHEMBL4815
ZINC ZINC000000164488

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