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Tetrodotoxin
CAS: 4368-28-9 | C11H17N3O8
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
4368-28-9
Molecular Formula:
C11H17N3O8
Molecular Mass:
319.27 g/mol
Names and Synonyms:
Tetrodotoxin
5,9:7,10a-Dimethano-10aH-[1,3]dioxocino[6,5-d]pyrimidine-4,7,10,11,12-pentol, 2-amino-1,4,4a,5,9,10-hexahydro-12-(hydroxymethyl)-, (4R,4aR,5R,7S,9S,10S,10aR,11S,12S)-
Tetrodotoxin
8a(1H)-Quinazolineorthoglycolic acid, octahydro-4,5,6,7,8-pentahydroxy-6-(hydroxymethyl)-2-imino-, cyclic 8a,5:8a,7-ester
(4R,4aR,5R,7S,9S,10S,10aR,11S,12S)-2-Amino-1,4,4a,5,9,10-hexahydro-12-(hydroxymethyl)-5,9:7,10a-dimethano-10aH-[1,3]dioxocino[6,5-d]pyrimidine-4,7,10,11,12-pentol
Tarichatoxin
Spheroidine
5,9:7,10a-Dimethano-10aH-[1,3]dioxocino[6,5-d]pyrimidine-4,7,10,11,12-pentol, octahydro-12-(hydroxymethyl)-2-imino-, [4R-(4α,4aα,5α,7α,9α,10α,10aβ,11S*,12S*)]-
Maculotoxin
Tetrodotoxine
[4R-(4α,4aα,5α,7α,9α,10α,10aβ,11S*,12S*)]-Octahydro-12-(hydroxymethyl)-2-imino-5,9:7,10a-dimethano-10aH-[1,3]dioxocino[6,5-d]pyrimidine-4,7,10,11,12-pentol
BJT 1
Babyloniajaponica toxin 1
Araregai toxin
TTX
(-)-Tetrodotoxin
PFT-1 Toxin
Tectin
Identifiers:
SMILES:
N=C1N[C@H](O)[C@H]2[C@H]3O[C@]4(O)O[C@@H](C(O)[C@@]2(N1)[C@@H]4O)[C@]3(O)CO
InChI:
InChI=1S/C11H17N3O8/c12-8-13-6(17)2-4-9(19,1-15)5-3(16)10(2,14-8)7(18)11(20,21-4)22-5/h2-7,15-20H,1H2,(H3,12,13,14)/t2-,3?,4-,5+,6-,7+,9+,10-,11+/m1/s1
Key Properties
Melting Point
280 °C (decomp)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 319.27 g/mol | CAS Common Chemistry |
| 319.2700000000001 g/mol | RDKit | |
| 319.10156450399995 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tetrodotoxin | CAS Common Chemistry |
| Canonical SMILES | OCC1(O)C2OC3(O)OC1C4C(O)N=C(N)NC4(C2O)C3O | CAS Common Chemistry |
| InChI | InChI=1S/C11H17N3O8/c12-8-13-6(17)2-4-9(19,1-15)5-3(16)10(2,14-8)7(18)11(20,21-4)22-5/h2-7,15-20H,1H2,(H3,12,13,14)/t2-,3?,4-,5+,6-,7+,9+,10-,11+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CFMYXEVWODSLAX-HUILCFQTSA-N | CAS Common Chemistry |
| Melting Point | 280 °C (decomp) | CAS Common Chemistry |
| Name | Tetrodotoxin | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 9 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 187.75 Ų | RDKit |
| LogP | -5.310129999999995 | RDKit |
| Molar Refractivity | 64.97090000000003 | RDKit |
