Tetrodotoxin, O(sup 5)-ethyl-
3-amino-5-ethoxy-13-(hydroxymethyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-ene-9,12,13,14-tetrol
Also Known As: 4-Ethoxytetrodotoxin|Ethoxytetrodotoxin|Tetrodotoxin, O(sup 5)-ethyl-
CAS: 7724-40-5
| Molecular Formula | C13H21N3O8 |
|---|---|
| Molecular Weight | 347.13287 g/mol |
| LogP | -4.5 |
| Topological Polar Surface Area | 179.0 Ų |
| Hydrogen Bond Donors | 7 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 3 |
| Exact Mass | 347.13287 |
| Monoisotopic Mass | 347.13287 |
| Heavy Atoms | 24 |
| Complexity | 592.0 |
Chemical Identifiers
| CAS Number | 7724-40-5 |
|---|---|
| SMILES | CCOC1C2C3C(C4C(C2(C(C(O3)(O4)O)(CO)O)NC(=N1)N)O)O |
| InChIKey | ZBBDZQZEBJCIRR-UHFFFAOYSA-N |
Product Overview
Tetrodotoxin, O(sup 5)-ethyl- (CAS 7724-40-5), with molecular formula C13H21N3O8 and molecular weight 347.13287 g/mol. IUPAC: 3-amino-5-ethoxy-13-(hydroxymethyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-ene-9,12,13,14-tetrol.
Safety Data Sheet (MSDS / SDS)
View the Laboratory Chemical Safety Summary (LCSS) on PubChem — includes GHS classifications, hazard statements, first aid measures, and handling precautions.
View MSDS →
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