Keyword(s): Human Metabolites
Molecule Category Free-form
UNII DLB3WF8CX4
EPA CompTox DTXSID0069048

Structure

InChI Key RLKDCOVOJVJVFI-UHFFFAOYSA-N
Smiles CCOC(=O)c1cc(Br)c(O)c(Br)c1
InChI
InChI=1S/C9H8Br2O3/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4,12H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H8Br2O3
Molecular Weight 321.88
AlogP 3.09
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 46.53
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 55771-81-8
NORMAN SUSDAT
FDA SRS DLB3WF8CX4
PubChem 96704
ChemSpider 87310.0