Keyword(s): Human Metabolites
Molecule Category Free-form
UNII UP7XGZ776M
EPA CompTox DTXSID00210304

Structure

InChI Key XILHJTXOEMTUQR-UHFFFAOYSA-N
Smiles Nc1c(Br)cc(Oc2cc(Br)c(N)c(Br)c2)cc1Br
InChI
InChI=1S/C12H8Br4N2O/c13-7-1-5(2-8(14)11(7)17)19-6-3-9(15)12(18)10(16)4-6/h1-4H,17-18H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H8Br4N2O1
Molecular Weight 511.74
AlogP 5.69
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 61.27
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 61381-91-7
NORMAN SUSDAT
FDA SRS UP7XGZ776M
PubChem 3047720
ChemSpider 2310054.0