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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3138649
CHEMBL3138649
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C6H10O5

Additional synonyms for CHEMBL3138649 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O[C@@H]1[C@H]2CO[C@H](O2)[C@H](O)[C@H]1O
Standard InChI InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-, ...
Download InChI
Standard InChI Key TWNIBLMWSKIRAT-VFUOTHLCSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3138649

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
162.1 162.0528 -2.18 0 79.15 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 3 0 5 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.4 - -1.69 -1.69 0 11 0.38

Structural Alerts

There are 1 structural alerts for CHEMBL3138649. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:TWNIBLMWSKIRAT-VFUOTHLCSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3138649



Brenda 104192 92452 199267
ChEBI 30997
ChemicalBook CB2233426
eMolecules 477858 29933802
FDA SRS 5132N17FSD
Human Metabolome Database HMDB0000640
IBM Patent System EA97E0C61AEF1150F2FF818666D33941
Mcule MCULE-9613598415
Metabolights MTBLC30997
MolPort MolPort-002-507-094
Nikkaji J12.571G
PDBe 4PW
PubChem 2724705
PubChem: Thomson Pharma 15321750 14772453
SureChEMBL SCHEMBL195289
ZINC ZINC000003881595

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