Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1071327

Structure

InChI Key GUTWGLKCVAFMPJ-UHFFFAOYSA-N
Smiles Cc1cc(Br)c(Nc2c3C(=O)c4c(cccc4)C(=O)c3c(O)cc2)c(Br)c1
InChI
InChI=1S/C21H13Br2NO3/c1-10-8-13(22)19(14(23)9-10)24-15-6-7-16(25)18-17(15)20(26)11-4-2-3-5-12(11)21(18)27/h2-9,24-25H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H13Br2N1O3
Molecular Weight 484.93
AlogP 5.74
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 66.4
Heavy Atoms 27.0

Cross References

Resources Reference
CAS NUMBER 68239-61-2
NORMAN SUSDAT
PubChem 109905
ChemSpider 98736.0