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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII NM0B12HGJ3
EPA CompTox DTXSID0067000

Structure

InChI Key MMNFJSXNIHPIPR-UHFFFAOYSA-L
Smiles [Na+].[Na+].CCNc1nc(Nc2ccccc2)nc(Nc3ccc(C=Cc4ccc(Nc5nc(NCC)nc(Nc6ccccc6)n5)cc4S(=O)(=O)[O-])c(c3)S(=O)(=O)[O-])n1
InChI
InChI=1S/C36H36N12O6S2.2Na/c1-3-37-31-43-33(39-25-11-7-5-8-12-25)47-35(45-31)41-27-19-17-23(29(21-27)55(49,50)51)15-16-24-18-20-28(22-30(24)56(52,53)54)42-36-46-32(38-4-2)44-34(48-36)40-26-13-9-6-10-14-26;;/h5-22H,3-4H2,1-2H3,(H,49,50,51)(H,52,53,54)(H3,37,39,41,43,45,47)(H3,38,40,42,44,46,48);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H34N12Na2O6S2
Molecular Weight 840.2
AlogP -3.59
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 10.0
Polar Surface Area 283.3
Heavy Atoms 58.0

Cross References

Resources Reference
CAS NUMBER 24565-13-7
NORMAN SUSDAT
FDA SRS NM0B12HGJ3
CONTENTS