Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID8072033

Structure

InChI Key JHAWQFNAZVTBHV-UHFFFAOYSA-M
Smiles [Na+].COCCOCCOc1c(N)c2c(C(=O)c3ccccc3C2=O)c(Nc2c(C)cc(C)c(c2C)S(=O)(=O)[O-])c1
InChI
InChI=1S/C28H30N2O8S/c1-15-13-16(2)28(39(33,34)35)17(3)25(15)30-20-14-21(38-12-11-37-10-9-36-4)24(29)23-22(20)26(31)18-7-5-6-8-19(18)27(23)32/h5-8,13-14,30H,9-12,29H2,1-4H3,(H,33,34,35)

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H30N2O8S1
Molecular Weight 554.17
AlogP 4.0
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 10.0
Polar Surface Area 154.25
Heavy Atoms 39.0

Cross References

Resources Reference
CAS NUMBER 70179-77-0
NORMAN SUSDAT
PubChem 23668800
ChemSpider 100722.0