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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2115567
CHEMBL2115567
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C6H10O4

Additional synonyms for CHEMBL2115567 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC[C@H]1OC=C[C@@H](O)[C@@H]1O
Standard InChI InChI=1S/C6H10O4/c7-3-5-6(9)4(8)1-2-10-5/h1-2,4-9H,3H2/t4-,5 ...
Download InChI
Standard InChI Key YVECGMZCTULTIS-PBXRRBTRSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2115567

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
146.1 146.0579 -1.39 1 69.92 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 3 0 4 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.79 - -2.37 -2.37 0 10 0.43

Structural Alerts

There are no structural alerts for CHEMBL2115567

Compound Cross References

ChemSpider ChemSpider:YVECGMZCTULTIS-PBXRRBTRSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2115567



ACToR 13265-84-4
Brenda 8497
ChemicalBook CB7394975
eMolecules 511304
EPA CompTox Dashboard DTXSID60157685
IBM Patent System 3D57C61DDAE8F87CB7B18506C6FF9747
MolPort MolPort-003-933-812
Nikkaji J342.375A J37.102E
PDBe DGO
PubChem 2734736
PubChem: Thomson Pharma 15297388
SureChEMBL SCHEMBL154476
ZINC ZINC000004284522

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