Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60976954

Structure

InChI Key OXUPOIXSQGXRGF-UHFFFAOYSA-N
Smiles O=C(OCC1OC(OC1)(C2=CC=C(Cl)C=C2Cl)CBr)C=3C=CC=CC3
InChI
InChI=1/C18H15BrCl2O4/c19-11-18(15-7-6-13(20)8-16(15)21)24-10-14(25-18)9-23-17(22)12-4-2-1-3-5-12/h1-8,14H,9-11H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H15BrCl2O4
Molecular Weight 443.95
AlogP 4.81
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 44.76
Heavy Atoms 25.0

Cross References

Resources Reference
CAS NUMBER 61397-56-6
NORMAN SUSDAT
PubChem 3114840