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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL346085
CHEMBL346085
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C6H12N2O6

Additional synonyms for CHEMBL346085 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C1OOCN2COOCN1COOC2
Standard InChI InChI=1S/C6H12N2O6/c1-7-2-11-13-5-8(4-10-9-1)6-14-12-3-7/h1- ...
Download InChI
Standard InChI Key HMWPNDNFTFSCEB-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL346085

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
208.2 208.0695 -0.79 0 61.86 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 2.66 -1.26 -1.26 0 14 0.48

Structural Alerts

There are 6 structural alerts for CHEMBL346085. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HMWPNDNFTFSCEB-UHFFFAOYSA-N
Wikipedia Hexamethylene_triperoxide_diamine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL346085



ACToR 283-66-9
EPA CompTox Dashboard DTXSID9074804
IBM Patent System 371D22669A03ACC8B3398E06535D81D2 AFFE07740ACEDD3BAB23C3F6853169E0
Nikkaji J59.818F
PubChem 61101
PubChem: Thomson Pharma 49836740
SureChEMBL SCHEMBL3408654

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