Keyword(s): Human Metabolites
Molecule Category Free-form
UNII RJ6XPK62HB
EPA CompTox DTXSID30204857

Structure

InChI Key WKQKLCTYZKFNTG-UHFFFAOYSA-N
Smiles OCCn1c(=O)n(CCO)c2c1c(Br)c(Br)c(Br)c2Br
InChI
InChI=1S/C11H10Br4N2O3/c12-5-6(13)8(15)10-9(7(5)14)16(1-3-18)11(20)17(10)2-4-19/h18-19H,1-4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H10Br4N2O3
Molecular Weight 533.74
AlogP 2.84
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 67.39
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 56315-67-4
NORMAN SUSDAT
FDA SRS RJ6XPK62HB
PubChem 91800
ChemSpider 82896.0