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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL460255
CHEMBL460255
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H24O9S

Additional synonyms for CHEMBL460255 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC1CC(O)C(O)C(O)C[S+]([O-])CC(O)C(O)C(O)C(O)C1
Standard InChI InChI=1S/C12H24O9S/c13-5-1-6(14)10(18)8(16)3-22(21)4-9(17)12 ...
Download InChI
Standard InChI Key ZCFDZGVJJBUOOF-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL460255

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
344.4 344.1141 -4.58 0 178.91 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
9 8 1 9 8 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.2 - -6.77 -6.77 0 22 0.21

Structural Alerts

There are 6 structural alerts for CHEMBL460255. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZCFDZGVJJBUOOF-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL460255



BindingDB 50242818
ChEBI 66770
Metabolights MTBLC66770
Nikkaji J2.618.402I
PubChem 24808560
PubChem: Thomson Pharma 49755118

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