Tetrodotoxin, 4-deoxy-
Basic information
- CAS
7724-41-6- Standard SMILES
NC1=NC[C@H]2C3OC4(O)OC(C3O)C(O)C2(N1)C4(O)CO- InChIKey
COVOMQKTVSVWBZ-CJCGOCGYSA-N- Molecular formula
- C11H17N3O7
- Average molar mass
- 303.27 g/mol
- Monoisotopic mass
- 303.10664989
Names & identifiers
- Preferred name
- Tetrodotoxin, 4-deoxy-
- IUPAC
- (6R)-3-amino-13-(hydroxymethyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-ene-9,12,13,14-tetrol
Names & synonyms
Tetrodotoxin, 4-deoxy-RefChem:1099759DesoxytetrodotoxinBRN 4154620SCHEMBL29602388
Database identifiers
- CAS
7724-41-6- PubChem CID
- 202199
Properties
Computed structural properties
- XLogP
- -4.8
- Topological polar surface area
- 170 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 1
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 532
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Compound notes
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