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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL507974
CHEMBL507974
Compound Name TETRODOTOXIN
ChEMBL Synonyms Tetrodotoxin | tettrodotoxin
Max Phase 0
Trade Names
Molecular Formula C11H17N3O8

Additional synonyms for CHEMBL507974 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC1=N[C@H](O)[C@H]2[C@H]3O[C@]4(O)O[C@@H]([C@@H](O)[C@@]2(N1 ...
Download SMILES
Standard InChI InChI=1S/C11H17N3O8/c12-8-13-6(17)2-4-9(19,1-15)5-3(16)10(2, ...
Download InChI
Standard InChI Key CFMYXEVWODSLAX-QOZOJKKESA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL507974

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
319.3 319.1016 -4 1 190.25 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
11 8 2 11 9 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.42 12.88 .67 -1.02 0 22 0.24

Structural Alerts

There are 1 structural alerts for CHEMBL507974. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:CFMYXEVWODSLAX-QOZOJKKESA-N
Wikipedia Tetrodotoxin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL507974



BindingDB 50344821
FDA SRS 3KUM2721U9
Nikkaji J76.209A
PubChem 11174599
PubChem: Thomson Pharma 16254727
SureChEMBL SCHEMBL6406675
ZINC ZINC000013780673

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