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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL206527
CHEMBL206527
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C3H6N2O6

Additional synonyms for CHEMBL206527 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(CO[N+](=O)[O-])O[N+](=O)[O-]
Standard InChI InChI=1S/C3H6N2O6/c1-3(11-5(8)9)2-10-4(6)7/h3H,2H2,1H3
Standard InChI Key PSXCGTLGGVDWFU-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL206527

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
166.1 166.0226 4.3 5 110.1 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 0 0 8 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 1.93 1.93 0 11 0.44

Structural Alerts

There are 7 structural alerts for CHEMBL206527. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PSXCGTLGGVDWFU-UHFFFAOYSA-N
Wikipedia Propylene_glycol_dinitrate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL206527



ACToR 6423-43-4
BindingDB 50186612
EPA CompTox Dashboard DTXSID7027627
IBM Patent System 62494395E604451754A4A6DE9876E205
PubChem 22933
SureChEMBL SCHEMBL989882

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