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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL121557
CHEMBL121557
Compound Name E637
ChEMBL Synonyms E637
Max Phase 0
Trade Names
Molecular Formula C7H8O3

Additional synonyms for CHEMBL121557 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCC1=C(O)C(=O)C=CO1
Standard InChI InChI=1S/C7H8O3/c1-2-6-7(9)5(8)3-4-10-6/h3-4,9H,2H2,1H3
Standard InChI Key YIKYNHJUKRTCJL-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL121557

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
140.1 140.0473 0.3 1 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
8.38 - .58 .54 0 10 0.57

Structural Alerts

There are 5 structural alerts for CHEMBL121557. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YIKYNHJUKRTCJL-UHFFFAOYSA-N
PubChem SID: 144211117
Wikipedia Ethyl_maltol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL121557



ACToR 4940-11-8
Brenda 148957
eMolecules 505925
EPA CompTox Dashboard DTXSID5041516
FDA SRS L6Q8K29L05
Human Metabolome Database HMDB0031735
IBM Patent System 17BB12D6238FED8B45FC5613C8E7D2C7
Mcule MCULE-7211264310
MolPort MolPort-003-932-239
Nikkaji J35.389B
PubChem 21059
PubChem: Thomson Pharma 99368821
SureChEMBL SCHEMBL41817
ZINC ZINC000000395594

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