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4-Epitetrodotoxin
[CAS# 98242-82-1]

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Identification
Name 4-Epitetrodotoxin
Synonyms Tetrodotoxin, (4Beta)-
Molecular Structure CAS#: 98242-82-1, 4-Epitetrodotoxin
Molecular Formula C11H17N3O8
Molecular Weight 319.27
CAS Registry Number 98242-82-1
SMILES [C@@H]2(O)C13[C@@H]([C@@H](N=C(N1)N)O)[C@H]4[C@@]([C@@H]2O[C@]([C@H]3O)(O)O4)(O)CO
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-NXZSTXCFSA-N
Properties
Density 2.784g/cm3 (Cal.)
Boiling point 702.642°C at 760 mmHg (Cal.)
Flash point 378.745°C (Cal.)
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