Keyword(s): Human Metabolites
Molecule Category Free-form
UNII X8J2U5J4U6
EPA CompTox DTXSID60203676

Structure

InChI Key GDBXXYSGUYHFMZ-UHFFFAOYSA-N
Smiles Cc1cccc(OS(=O)(=O)c2ccc(Oc3c(N)c4c(c(O)c3)C(=O)c3c(cccc3)C4=O)cc2)c1
InChI
InChI=1S/C27H19NO7S/c1-15-5-4-6-17(13-15)35-36(32,33)18-11-9-16(10-12-18)34-22-14-21(29)23-24(25(22)28)27(31)20-8-3-2-7-19(20)26(23)30/h2-14,29H,28H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H19N1O7S1
Molecular Weight 501.09
AlogP 4.62
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 132.99
Heavy Atoms 36.0

Cross References

Resources Reference
CAS NUMBER 5517-35-1
NORMAN SUSDAT
FDA SRS X8J2U5J4U6
PubChem 6365171
ChemSpider 4895991.0