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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL344637
CHEMBL344637
Compound Name 1,5-Anhydrosorbitol
ChEMBL Synonyms 1,5-Anhydrosorbitol
Max Phase 0
Trade Names
Molecular Formula C6H12O5

Additional synonyms for CHEMBL344637 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
Standard InChI InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3- ...
Download InChI
Standard InChI Key MPCAJMNYNOGXPB-SLPGGIOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL344637

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
164.2 164.0685 -2.54 1 90.15 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 4 0 5 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.44 - -2.64 -2.64 0 11 0.34

Structural Alerts

There are no structural alerts for CHEMBL344637

Compound Cross References

ChemSpider ChemSpider:MPCAJMNYNOGXPB-SLPGGIOYSA-N
Wikipedia 1,5-Anhydroglucitol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL344637



ACToR 154-58-5
Atlas 2-deoxy-D-glucose
BindingDB 50279834
Brenda 21439 29249 2926 108827
ChEBI 16070
EPA CompTox Dashboard DTXSID10893389 DTXSID60893379
FDA SRS 54BB3B7XMZ
Human Metabolome Database HMDB0002712
IBM Patent System 5F15F4E497821A8638D134CDC318FCE4
KEGG Ligand C07326
Metabolights MTBLC16070
MolPort MolPort-006-111-098
Nikkaji J11.394H
PDBe ASO
PubChem 64960
PubChem: Thomson Pharma 15363952 15321777
Rhea 16070
SureChEMBL SCHEMBL114051
ZINC ZINC000004097377

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