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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1096009
CHEMBL1096009
Compound Name ALLOXAN
ChEMBL Synonyms Alloxan
Max Phase 0
Trade Names
Molecular Formula C4H2N2O4

Additional synonyms for CHEMBL1096009 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C1NC(=O)C(=O)C(=O)N1
Standard InChI InChI=1S/C4H2N2O4/c7-1-2(8)5-4(10)6-3(1)9/h(H2,5,6,8,9,10)
Standard InChI Key HIMXGTXNXJYFGB-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1096009

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
142.1 142.0015 -1.21 0 92.34 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 6 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.39 - -1.84 -3.96 0 10 0.42

Structural Alerts

There are 3 structural alerts for CHEMBL1096009. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HIMXGTXNXJYFGB-UHFFFAOYSA-N
PubChem SID: 26749929
Wikipedia Alloxan

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1096009



ACToR 50-71-5
Brenda 92359 3798 48710
ChEBI 76451
eMolecules 636782
EPA CompTox Dashboard DTXSID5044946
FDA SRS 6SW5YHA5NG
Human Metabolome Database HMDB0002818
IBM Patent System EE84DE2D3436D74EA7BA879CFF2B7E98 5B35D378E6C2C421904DAF417DD130F2
Mcule MCULE-9690188027
Metabolights MTBLC76451
MolPort MolPort-001-780-132
Nikkaji J1.362E
NMRShiftDB 10016339
PDBe LXN
PubChem 5781
PubChem: Thomson Pharma 16226036 15339267
Recon CE0074
SureChEMBL SCHEMBL64547
ZINC ZINC000001631379

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