Tetrodotoxin, citrate (1:1) (salt) supplier

Name
TETRODOTOXIN CITRATE
EINECS 689-001-0
CAS No. 18660-81-6
Density
Solubility
Melting Point
Formula C₁₇H₂₅N₃O₁₅
Boiling Point 772.1 °C at 760 mmHg
Molecular Weight 511.3915
Flash Point 420.7 °C
Transport Information
Appearance
Safety 22-36/37/39-45
Risk Codes 26/27/28
Molecular Structure
Hazard Symbols T+
Synonyms Tetrodotoxin citrate;Tetrodotoxin, 2-hydroxy-1,2,3-propanetricarboxylate (1:1) (salt) (9CI);Citrato de tetrodotoxina [Spanish];
PSA 319.88000
LogP -5.80130

Tetrodotoxin, citrate (1:1) (salt) Specification

The Tetrodotoxin, citrate (1:1) (salt), with the CAS registry number 18660-81-6, is also known as Citrato de tetrodotoxina [Spanish]. It belongs to the product category of Sodium Channel. This chemical's molecular formula is C₁₇H₂₅N₃O₁₅ and molecular weight is . Its systematic name is called (5R,6R,7S,9R,11R,12R,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 2-hydroxypropane-1,2,3-tricarboxylate (1:1) (non-preferred name). This chemical's classification code is Natural Product.

Physical properties of Tetrodotoxin, citrate (1:1) (salt): (1)ACD/LogP: 0.76; (2)# of Rule of 5 Violations: 2; (3)#H bond acceptors: 11; (4)#H bond donors: 9; (5)#Freely Rotating Bonds: 7; (6)Flash Point: 420.7 °C; (7)Enthalpy of Vaporization: 128.15 kJ/mol; (8)Boiling Point: 772.1 °C at 760 mmHg; (9)Vapour Pressure: 1.58E-27 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Isomeric SMILES: C(C(=O)O)C(CC(=O)O)(C(=O)O)O.C([C@@]1([C@@H]2[C@@H]3[C@H](N=C(NC34[C@H]([C@H]1O[C@@]([C@H]4O)(O2)O)O)N)O)O)O
(2)InChI: InChI=1S/C11H17N3O8.C6H8O7/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;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-7,15-20H,1H2,(H3,12,13,14);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t2-,3+,4+,5-,6-,7+,9+,10?,11-;/m1./s1
(3)InChIKey: YUJWMDOXROTQCW-MTFCVJKDSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rat	LD50	intravenous	8ng/kg (0.000008mg/kg)		Archivos de la Facultad de Medicina de Madrid. Vol. 8, Pg. 151, 1965.

Product Name

TETRODOTOXIN CITRATE

Tetrodotoxin, citrate (1:1) (salt) Specification

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