8-AZABICYCLO[3.2.1]OCTANE-1,2,3-TRIOL (CALYSTEGINE A3)

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Keyword(s): Natural Toxins
Molecule Category Free-form
EPA CompTox DTXSID30927276

Structure

InChI Key XOCBOVUINUHZJA-RKXXOXFUSA-N
Smiles C1C[C@]2([C@H]([C@@H](CC1N2)O)O)O
InChI
InChI=1S/C7H13NO3/c9-5-3-4-1-2-7(11,8-4)6(5)10/h4-6,8-11H,1-3H2/t4?,5-,6-,7?/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H13NO3
Molecular Weight 159.09
AlogP -1.45
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 4.0
Polar Surface Area 72.72
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 131580-36-4
NORMAN SUSDAT
PubChem 442999
ChemSpider 30791138.0
CONTENTS