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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

Structural Alerts

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

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
- 4.68 4.07 4.07 0 10 0.53

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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