Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50997133

Structure

InChI Key KACYAXNCQAHKOZ-UHFFFAOYSA-N
Smiles BrC=1C(Br)=C(Br)C(OCC(O)CO)=C(Br)C1Br
InChI
InChI=1/C9H7Br5O3/c10-4-5(11)7(13)9(8(14)6(4)12)17-2-3(16)1-15/h3,15-16H,1-2H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H7Br5O3
Molecular Weight 557.63
AlogP 4.23
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 49.69
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 75734-94-0
NORMAN SUSDAT
PubChem 3018615