Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70967232

Structure

InChI Key JRQJMRALKCMYNN-UHFFFAOYSA-N
Smiles O=C(C=1SC=CC1C2=CC=C(C=C2)C(Br)C)C=3SC=CC3C4=CC=C(C=C4)C(Br)C
InChI
InChI=1/C25H20Br2OS2/c1-15(26)17-3-7-19(8-4-17)21-11-13-29-24(21)23(28)25-22(12-14-30-25)20-9-5-18(6-10-20)16(2)27/h3-16H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H20Br2OS2
Molecular Weight 557.93
AlogP 9.29
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 17.07
Heavy Atoms 30.0

Cross References

Resources Reference
CAS NUMBER 52779-83-6
NORMAN SUSDAT