Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID50887762

Structure

InChI Key ZDHQPVVLXPNUHD-UHFFFAOYSA-N
Smiles [I-].O=C(O)CCN1C(SC2=CC=C(Br)C=C21)=CC(=CC=3SC=4C=C(C(=CC4[N+]3CC)C)C)CC
InChI
InChI=1/C26H27BrN2O2S2.HI/c1-5-18(13-24-28(6-2)20-11-16(3)17(4)12-23(20)33-24)14-25-29(10-9-26(30)31)21-15-19(27)7-8-22(21)32-25;/h7-8,11-15H,5-6,9-10H2,1-4H3;1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H28BrN2O2S2
Molecular Weight 669.98
AlogP 6.59
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 7.0
Polar Surface Area 47.25
Heavy Atoms 34.0

Cross References

Resources Reference
CAS NUMBER 70942-27-7
NORMAN SUSDAT