ChemSpider 2D Image | Tetrodotoxin | C11H17N3O8

Tetrodotoxin

  • Molecular FormulaC11H17N3O8
  • Average mass319.268 Da
  • Monoisotopic mass319.101563 Da
  • ChemSpider ID21248349
  • defined stereocentres - 8 of 9 defined stereocentres


More details:






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

(1R,5R,6R,7S,9R,11S,12R,13S,14S)-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,9R,11S,12R,13S,14S)-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,9R,11S,12R,13S,14S)-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]
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,5S,7R,9S,10R,10aR,11S,12S)- [ACD/Index Name]
Tetrodotoxin [INN] [ACD/IUPAC Name] [Wiki]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 2.8±0.1 g/cm3
Boiling Point: 772.1±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.0 mmHg at 25°C
Enthalpy of Vaporization: 128.1±6.0 kJ/mol
Flash Point: 420.7±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: 0.76
ACD/LogD (pH 5.5): -3.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 190 Å2
Polarizability: 24.0±0.5 10-24cm3
Surface Tension: 186.2±7.0 dyne/cm
Molar Volume: 114.7±7.0 cm3

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