4,9-anhydro-tetrodotoxin   Click here for help

GtoPdb Ligand ID: 5730

Synonyms: 4,9-ah-TTX | 4,9-anhydro-TTX
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 7
Rotatable bonds 1
Topological polar surface area 158.26
Molecular weight 302.1
XLogP -3.37
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES OCC1(O)C2OC3(OC1C1C4(C2O)C3OC1NC(=[NH2+])N4)O
Isomeric SMILES OCC1(O)C2OC3(OC1C1C4(C2O)C3OC1NC(=[NH2+])N4)O
InChI InChI=1S/C11H15N3O7/c12-8-13-6-2-4-9(17,1-15)5-3(16)10(2,14-8)7(19-6)11(18,20-4)21-5/h2-7,15-18H,1H2,(H3,12,13,14)/p+1
InChI Key STNXQECXKDMLJK-UHFFFAOYSA-O
Classification Click here for help
Compound class Synthetic organic
Synonyms Click here for help
4,9-ah-TTX | 4,9-anhydro-TTX
Database Links Click here for help
GtoPdb PubChem SID 178102356
PubChem CID 73755148
Search Google for chemical match using the InChIKey STNXQECXKDMLJK-UHFFFAOYSA-O
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UniChem Connectivity Search for chemical match using the InChIKey STNXQECXKDMLJK-UHFFFAOYSA-O