Tetrodotoxin | CAS No. 4368-28-9

Tetrodotoxin

Basic Information

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CAS Number

4368-28-9

Molecular Formula

C11H17N3O8

Molecular Weight

319.27 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Amines

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Basic Physical Properties

Physical State

Powder

Melting Point

225 deg C dec

Boiling Point

458.31°C (rough estimate)

Flash Point

378.7 °C

Solubility

H2O: stable at pH 4-5 if stored frozensoluble

Refractive Index

1.5700 (estimate)

Vapor Pressure

0.0±5.0 mmHg at 25°C

Specific Rotation

D25 -8.64° (c = 8.55 in dil acetic acid)

SMILES

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C(C1(C2C3C(N=C(NC34C(C1OC(C4O)(O2)O)O)N)O)O)O

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

InChIKey

CFMYXEVWODSLAX-QOZOJKKESA-N

LogP

-5.519799999999995

pKa

8.76 (water); 9.4 (50% alc)

Topological Polar Surface Area

190.24999999999997 Å²

Hydrogen Bond Donor/Acceptor

9 / 11

Complexity

562

Safety Information

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GHS Hazard Pictograms

H300

H311

H330

Hazard Statement

H300 Fatal if swallowed
Acute toxicity, oral

H311 Toxic in contact with skin
Acute toxicity, dermal

H330 Fatal if inhaled
Acute toxicity, inhalation

Hazard Class

Class 6.1(a) Class 6.1(a)

Toxicity

LD50 i.p. in mice: 10 mg/kg (Kao, Fuhrman)

Synonyms & References

English

Tetrodotoxine
HSDB 3543
tetrodotoxinum
BRN 0049176
1ST9101
DTXCID101022591
TETRODOTOXIN
(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-
CCRIS 9328
Babylonia japonica toxin 1
10-hydroxymethyl-5-imino-(2S)-12,13-dioxa-4,6-diazatetracyclo[7.3.1.13,11.03,8]tetradecane-1,2,7,10,14-pentaolCitrate
(1R,5R,6R,7R,9S,11R,12R,13S,14S)-14-(hydroxymethyl)-3-imino-8,10-dioxa-2,4-diazatetracyclo(7.3.1.1(7,11).0(1,6))tetradecane-5,9,12,13,14-pentol
4-27-00-08206 (Beilstein Handbook Reference)
BJT 1
Toxin, Fugu
10-hydroxymethyl-5-imino-(2S)-12,13-dioxa-4,6-diazatetracyclo[7.3.1.13,11.03,8]tetradecane-1,2,7,10,14-pentaol
Spheroidine
Tectin
BJT-1
Fugu Toxin
9SR
DTXSID10881342
Q-100286
TTX
tettrodotoxin
Tetradotoxin
(1R,5R,6R,7R,9S,11S,12S,13S,14S)-3-amino-14-(hydroxymethyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.1~7,11~.0~1,6~]tetradec-3-ene-5,9,12,13,14-pentol (non-preferred name)
Fugu poison
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)-
SCHEMBL6406675
UNII-3KUM2721U9

MDL Number

MFCD00213719

Customs Code

30029090

FAQ

What is Tetrodotoxin (CAS: 4368-28-9)?

Tetrodotoxin (TTX) is a potent neurotoxin found in several pufferfish species and some other marine organisms. It has a chemical formula of C11H17NO7. TTX is characterized by its ability to block sodium channels, leading to paralysis and potentially death if ingested in large quantities.

What are the main uses of Tetrodotoxin (CAS: 4368-28-9)?

Tetrodotoxin (TTX) is primarily used in research to study sodium channels and their role in nerve function. It is also used in some experimental applications as a selective neurotoxin. However, due to its high toxicity, its use in pharmaceuticals is limited.

Is Tetrodotoxin (CAS: 4368-28-9) safe?

Tetrodotoxin (TTX) is extremely dangerous and not safe for human consumption or use unless under strict laboratory conditions. It is highly toxic and can cause paralysis and death. Proper protective measures and strict safety protocols must be followed when handling TTX.

How should Tetrodotoxin (CAS: 4368-28-9) be stored?

Tetrodotoxin (TTX) should be stored in airtight containers at a temperature of 2-8°C (refrigerated) to prevent degradation. It should be kept away from light and moisture. Strict handling and storage procedures must be followed due to its high toxicity.