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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2335050
CHEMBL2335050
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H44NaO5PS

Additional synonyms for CHEMBL2335050 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [Na+].CCCCCCCCCCCCCCCCCOC(COC)COP(=S)(O)[O-]
Standard InChI InChI=1S/C21H45O5PS.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16 ...
Download InChI
Standard InChI Key JZDLPGVYJPWQNT-UHFFFAOYSA-M

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2335050

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
440.6 440.2725 7.5 22 110.05 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 2 1 5 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
1.83 - 7.48 3.22 0 28 0.13

Structural Alerts

There are 16 structural alerts for CHEMBL2335050. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JZDLPGVYJPWQNT-UHFFFAOYSA-M

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2335050



PubChem 71718248

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