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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL402463
CHEMBL402463
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C9H9NO7

Additional synonyms for CHEMBL402463 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=O)OC(OC(=O)C)c1oc(cc1)[N+](=O)[O-]
Standard InChI InChI=1S/C9H9NO7/c1-5(11)15-9(16-6(2)12)7-3-4-8(17-7)10(13)1 ...
Download InChI
Standard InChI Key HSXKWKJCZNRMJO-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL402463

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
243.2 243.0379 1.31 4 108.88 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 0 0 8 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 1.08 1.08 1 17 0.34

Structural Alerts

There are 10 structural alerts for CHEMBL402463. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HSXKWKJCZNRMJO-UHFFFAOYSA-N
PubChem SID: 144207925

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL402463



ACToR 58928-41-9 92-55-7
ChemicalBook CB6328551
eMolecules 630632
EPA CompTox Dashboard DTXSID5020946
FDA SRS 7X0X1KNE3Q
IBM Patent System 35BA2C66CCDA8E3518995DE0DA6844C7
Mcule MCULE-6183062905
MolPort MolPort-000-145-640
NMRShiftDB 20200924
PubChem 7097
PubChem: Thomson Pharma 16921390
SureChEMBL SCHEMBL6550567
ZINC ZINC000000056461

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