Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID2068636

Structure

InChI Key UPPWYHBZBLCPDK-UHFFFAOYSA-N
Smiles CCOC(=O)c1c2c3c(cccc3)c(=O)c3c2c([nH]c1=O)c(C)cc3Br
InChI
InChI=1S/C20H14BrNO4/c1-3-26-20(25)16-13-10-6-4-5-7-11(10)18(23)14-12(21)8-9(2)17(15(13)14)22-19(16)24/h4-8H,3H2,1-2H3,(H,22,24)

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H14Br1N1O4
Molecular Weight 411.01
AlogP 4.4
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 76.49
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 51418-86-1
NORMAN SUSDAT
PubChem 5358227
ChemSpider 4513396.0