Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30199895

Structure

InChI Key LOONXPZWUBCFHH-UHFFFAOYSA-N
Smiles Brc1cc(Br)c(NC(=O)CCCCC(=O)Nc2c(Br)cc(Br)cc2Br)c(Br)c1
InChI
InChI=1S/C18H14Br6N2O2/c19-9-5-11(21)17(12(22)6-9)25-15(27)3-1-2-4-16(28)26-18-13(23)7-10(20)8-14(18)24/h5-8H,1-4H2,(H,25,27)(H,26,28)

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H14Br6N2O2
Molecular Weight 763.62
AlogP 9.7
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 65.18
Heavy Atoms 28.0

Cross References

Resources Reference
CAS NUMBER 51937-18-9
NORMAN SUSDAT
PubChem 104019
ChemSpider 93908.0