ChemSpider 2D Image | (5alpha,6xi,7beta,8xi)-Tetrodotoxin | C11H17N3O8

(5α,6ξ,7β,8ξ)-Tetrodotoxin

  • Molecular FormulaC11H17N3O8
  • Average mass319.268 Da
  • Monoisotopic mass319.101563 Da
  • ChemSpider ID23014360

  • defined stereocentres - 6 of 9 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(1R,5R,6R,7S,9S,11R,13S)-3-Amino-14-(hydroxymethyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-2-en-5,9,12,13,14-pentol [German] [ACD/IUPAC Name]
(1R,5R,6R,7S,9S,11R,13S)-3-Amino-14-(hydroxymethyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-2-ene-5,9,12,13,14-pentol [ACD/IUPAC Name]
(1R,5R,6R,7S,9S,11R,13S)-3-Amino-14-(hydroxyméthyl)-8,10-dioxa-2,4-diazatétracyclo[7.3.1.17,11.01,6]tétradéc-2-ène-5,9,12,13,14-pentol [French] [ACD/IUPAC Name]
(5α,6ξ,7β,8ξ)-Tetrodotoxin
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,4aR,5S,7S,9R,10aR,11S)- [ACD/Index Name]
[18660-81-6] [RN]
[4368-28-9] [RN]
18660-81-6 [RN]
I01450000
Octahydro-12-(hydroxymethyl)-2-imino-5,9:7,10a-dimethano-10aH-[1,3]dioxocino[6,5-d]pyrimidine-4,7,10,11,12-pentol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

UN3462 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Highly selective, reversible sodium channel blocker; citrate salt of tetrodotoxin. Tocris Bioscience 1078, 1069
      Ion Channels Tocris Bioscience 1078, 1069
      Na+ channel blocker Tocris Bioscience 1078, 1069
      Na+ channel blocker; citrate salt of tetrodotoxin (Cat. No. 1078) Tocris Bioscience 1078, 1069
      Selective inhibitor of Na+ channel conductance. Binding is reversible and of high affinity (Kd = 1-10 nM). Blocks in a use-dependent manner. Tocris Bioscience 1078, 1069
      Sodium Channels Tocris Bioscience 1078, 1069
      Voltage-gated Sodium Channels Tocris Bioscience 1078, 1069

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 2.8±0.1 g/cm3
Boiling Point: 702.6±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.0 mmHg at 25°C
Enthalpy of Vaporization: 117.5±6.0 kJ/mol
Flash Point: 378.7±35.7 °C
Index of Refraction: 2.087
Molar Refractivity: 60.6±0.5 cm3
#H bond acceptors: 11
#H bond donors: 9
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 2
ACD/LogP: 2.16
ACD/LogD (pH 5.5): -2.82
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 188 Å2
Polarizability: 24.0±0.5 10-24cm3
Surface Tension: 186.2±7.0 dyne/cm
Molar Volume: 114.7±7.0 cm3

Click to predict properties on the Chemicalize site


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