Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID201000641

Structure

InChI Key QSUUWOZVFLFFKO-UHFFFAOYSA-N
Smiles O=C(OCCS(=O)(=O)C1=CC=C(OC)C(=C1)NC2=CC=C(NC(=O)C)C=3C(=O)C=4C=CC=CC4C(=O)C23)C
InChI
InChI=1/C27H24N2O8S/c1-15(30)28-20-9-10-21(25-24(20)26(32)18-6-4-5-7-19(18)27(25)33)29-22-14-17(8-11-23(22)36-3)38(34,35)13-12-37-16(2)31/h4-11,14,29H,12-13H2,1-3H3,(H,28,30)

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H24N2O8S
Molecular Weight 536.13
AlogP 4.16
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 148.43
Heavy Atoms 38.0

Cross References

Resources Reference
CAS NUMBER 79641-31-9
NORMAN SUSDAT
PubChem 3018848