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Tetrodotoxin citrate

CAT: 1410-M12881Size: 1 EachDry Ice: NoHazardous: No
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CAT#:1410-M12881Size:1 Each
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Description
Tetrodotoxin (TTx) is a potent, highly selective sodium channel blocker with IC50 of 33 nM for Nav1.6.
CAS Number
18660-81-6
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
511.3915
Molecular Weight
C17H25N3O15
Notes
Research use only, not for human use.
Receptor
Sodium Channel

Chemical Information

Tetrodotoxin citrate
CAS Number18660-81-6
PubChem CID21127582
IUPAC Name(1R,5R,6R,7R,9S,11S,13S,14S)-3-amino-14-(hydroxymethyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-ene-5,9,12,13,14-pentol;2-hydroxypropane-1,2,3-tricarboxylic acid
Molecular FormulaC17H25N3O15
Molecular Weight511.4
Topological Polar Surface Area322
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count16
Rotatable Bond Count6
Heavy Atom Count35
Formal Charge0
Complexity789
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(N[C@]34[C@@H]([C@](O2)(O[C@H]1C4O)O)O)N)O)O)O
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
InChIKey
YUJWMDOXROTQCW-CREXYEDTSA-N
Chemical Structure
2D Structure
2D structure of Tetrodotoxin citrate
CAS: 18660-81-6
CID: 21127582
Formula: C17H25N3O15
MW: 511.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight511.4
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count16
Rotatable Bond Count6
Exact Mass511.12856710
Monoisotopic Mass511.12856710
Topological Polar Surface Area322 Ų
Heavy Atom Count35
Formal Charge0
Complexity789
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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