SENECIONINE N-OXIDE

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Keyword(s): Natural Toxins ; Drinking Water Chemicals
Molecule Category Free-form

Structure

InChI Key PLGBHVNNYDZWGZ-GPUZEBNTSA-N
Smiles CC=C1C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC1=O)[C@@H]23
InChI
InChI=1S/C18H25NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-,19?/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H25NO6
Molecular Weight 351.17
AlogP 1.21
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Polar Surface Area 95.89
Heavy Atoms 25.0

Cross References

Resources Reference
CAS NUMBER 13354-33-1
NORMAN SUSDAT
PubChem 5380876
ChemSpider 21865984.0
CONTENTS