Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 6WE2J94X4F
EPA CompTox DTXSID90232999

Structure

InChI Key XHXIXAJCGSMLIZ-UHFFFAOYSA-N
Smiles Nc1c(Oc2ccc(cc2)S(=O)(=O)Nc2ccc(O)cc2)cc(O)c2c1C(=O)c1c(cccc1)C2=O
InChI
InChI=1S/C26H18N2O7S/c27-24-21(13-20(30)22-23(24)26(32)19-4-2-1-3-18(19)25(22)31)35-16-9-11-17(12-10-16)36(33,34)28-14-5-7-15(29)8-6-14/h1-13,28-30H,27H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H18N2O7S1
Molecular Weight 502.08
AlogP 4.05
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 156.02
Heavy Atoms 36.0

Cross References

Resources Reference
CAS NUMBER 84100-92-5
NORMAN SUSDAT
FDA SRS 6WE2J94X4F
PubChem 3019703
ChemSpider 2286804.0