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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1097650
CHEMBL1097650
Compound Name TABUN
ChEMBL Synonyms Tabun
Max Phase 0
Trade Names
Molecular Formula C5H11N2O2P

Additional synonyms for CHEMBL1097650 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCO[P@@](=O)(C#N)N(C)C
Standard InChI InChI=1S/C5H11N2O2P/c1-4-9-10(8,5-6)7(2)3/h4H2,1-3H3/t10-/m0 ...
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Standard InChI Key PJVJTCIRVMBVIA-JTQLQIEISA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1097650

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
162.1 162.0558 -0.48 3 63.14 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 0 0 4 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - .09 .09 0 10 0.53

Structural Alerts

There are 4 structural alerts for CHEMBL1097650. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PJVJTCIRVMBVIA-JTQLQIEISA-N
Wikipedia Tabun_(nerve_agent)

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1097650



PubChem 12443193

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