Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8069351

Structure

InChI Key NXLZYWCPIVGZKC-UHFFFAOYSA-N
Smiles Nc1c(Oc2ccc(Br)cc2)cc(O)c2c1C(=O)c1c(cccc1)C2=O
InChI
InChI=1S/C20H12BrNO4/c21-10-5-7-11(8-6-10)26-15-9-14(23)16-17(18(15)22)20(25)13-4-2-1-3-12(13)19(16)24/h1-9,23H,22H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H12Br1N1O4
Molecular Weight 408.99
AlogP 4.3
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 89.62
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 59722-76-8
NORMAN SUSDAT
PubChem 108817
ChemSpider 97855.0