HYDROXYSENKIRKINE

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 6OQV6HU6GI
EPA CompTox DTXSID301020072

Structure

InChI Key CRWHRMSWJOLABX-ALDMRGKESA-N
Smiles C/C=C/1C[C@H]([C@@](C(=O)OCC2=CC[N+]3([C@]2([C@@H](CC3)OC1=O)O)C)(CO)O)C
InChI
InChI=1S/C19H28NO7/c1-4-13-9-12(2)18(24,11-21)17(23)26-10-14-5-7-20(3)8-6-15(19(14,20)25)27-16(13)22/h4-5,12,15,21,24-25H,6-11H2,1-3H3/q+1/b13-4+/t12-,15-,18-,19+,20?/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H28N1O7
Molecular Weight 382.19
AlogP -0.37
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 113.29
Heavy Atoms 27.0

Cross References

Resources Reference
CAS NUMBER 26782-43-4
NORMAN SUSDAT
FDA SRS 6OQV6HU6GI
CONTENTS