Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70194980

Structure

InChI Key FKRRNHGDZIXAEC-UHFFFAOYSA-N
Smiles CC(=C)C(=O)Oc1c(Br)cc(cc1Br)C(C)(C)c1cc(Br)c(OC(=O)C(=C)C)c(Br)c1
InChI
InChI=1S/C23H20Br4O4/c1-11(2)21(28)30-19-15(24)7-13(8-16(19)25)23(5,6)14-9-17(26)20(18(27)10-14)31-22(29)12(3)4/h7-10H,1,3H2,2,4-6H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H20Br4O4
Molecular Weight 675.81
AlogP 8.03
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 6.0
Polar Surface Area 52.6
Molecular species None
Aromatic Rings 2.0
Heavy Atoms 31.0

Cross References

Resources Reference
CAS NUMBER 42146-13-4
NORMAN SUSDAT
PubChem 6451833
ChemSpider 4954283.0