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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1969510
CHEMBL1969510
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H15O6P

Additional synonyms for CHEMBL1969510 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOP(=O)(OCC)C1=Cc2cc(O)ccc2OC1=O
Standard InChI InChI=1S/C13H15O6P/c1-3-17-20(16,18-4-2)12-8-9-7-10(14)5-6-1 ...
Download InChI
Standard InChI Key UTDNFPGHLMHWTI-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1969510

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
298.2 298.0606 2.39 5 85.97 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.08 - 1.22 1.14 2 20 0.67

Structural Alerts

There are 10 structural alerts for CHEMBL1969510. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:UTDNFPGHLMHWTI-UHFFFAOYSA-N
PubChem SID: 509348

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1969510



PubChem 378257
ZINC ZINC000001637652

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