Tetrodotoxin

CAS Registry Number®

4368-28-9
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CAS Name

Tetrodotoxin

Molecular Formula

C11H17N3O8

Molecular Mass

319.27

Cite this Page

Tetrodotoxin.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/ChemicalDetail.aspx?ref=4368-28-9 (retrieved 2024-04-16) (CAS RN: 4368-28-9).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    280 °C (decomp)

Source(s)

Other Names and Identifiers

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

InChIKey=CFMYXEVWODSLAX-QOZOJKKESA-N

SMILES

O[C@H]1[C@]23[C@]([C@@]4([C@](CO)(O)[C@]1(O[C@](O)([C@H]2O)O4)[H])[H])([C@@H](O)N=C(N)N3)[H]

Canonical SMILES

OCC1(O)C2OC3(O)OC1C4C(O)N=C(N)NC4(C2O)C3O

Other Names for this Substance

  • 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

View All

Deleted or Replaced CAS Registry Numbers

2229-61-0, 9014-39-5, 11005-69-9, 11026-09-8, 12626-86-7, 17289-88-2, 954370-68-4, 2244057-51-8

CAS INSIGHTSTM
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