Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7066196

Structure

InChI Key QIQBPLFYOLFHTB-UHFFFAOYSA-N
Smiles Nc1c(OCCOc2ccccc2)cc(O)c2c1C(=O)c1c(cccc1)C2=O
InChI
InChI=1S/C22H17NO5/c23-20-17(28-11-10-27-13-6-2-1-3-7-13)12-16(24)18-19(20)22(26)15-9-5-4-8-14(15)21(18)25/h1-9,12,24H,10-11,23H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H17N1O5
Molecular Weight 375.11
AlogP 3.21
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 98.85
Heavy Atoms 28.0

Cross References

Resources Reference
CAS NUMBER 17418-59-6
NORMAN SUSDAT
PubChem 87107
ChemSpider 78574.0