Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40699230

Structure

InChI Key UJCWJLJVWQCZEP-UHFFFAOYSA-L
Smiles CCCCC(CC)COc1ccc(cc1)N1CCS([O-])([O-])CC1
InChI
InChI=1S/C18H31NO3S/c1-3-5-6-16(4-2)15-22-18-9-7-17(8-10-18)19-11-13-23(20,21)14-12-19/h7-10,16,20-21H,3-6,11-15H2,1-2H3/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H31N1O3S1
Molecular Weight 339.19
AlogP 4.17
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 8.0
Polar Surface Area 58.59
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 133467-41-1
NORMAN SUSDAT
PubChem 53426470
ChemSpider 57559385.0