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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL261663
CHEMBL261663
Compound Name TETRANITROMETHANE
ChEMBL Synonyms Tetranitromethane
Max Phase 0
Trade Names
Molecular Formula CN4O8

Additional synonyms for CHEMBL261663 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [O-][N+](=O)C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
Standard InChI InChI=1S/CN4O8/c6-2(7)1(3(8)9,4(10)11)5(12)13
Standard InChI Key NYTOUQBROMCLBJ-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL261663

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
196 195.9716 2.4 4 183.27 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 0 0 12 0 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 4.98 4.98 0 13 0.37

Structural Alerts

There are 8 structural alerts for CHEMBL261663. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NYTOUQBROMCLBJ-UHFFFAOYSA-N
PubChem SID: 144209551 SID: 144213151 SID: 17389716 SID: 26753108
Wikipedia Tetranitromethane

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL261663



ACToR 509-14-8
Brenda 1453
ChEBI 82372
eMolecules 594746
EPA CompTox Dashboard DTXSID5021334
FDA SRS K1G7CKU98F
IBM Patent System 74FF33731992AAA6F8FE03B7D9239B02
KEGG Ligand C19300
PubChem 10509
PubChem: Thomson Pharma 15219931
SureChEMBL SCHEMBL71873
ZINC ZINC000019330094

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