Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6072180

Structure

InChI Key KYDCGDFUABSMKI-UHFFFAOYSA-N
Smiles OCCN(CCO)c1ccc(cc1)N=Nc1cc(Cl)c(cc1Cl)S(=O)(=O)NCCCl
InChI
InChI=1S/C18H21Cl3N4O4S/c19-5-6-22-30(28,29)18-12-15(20)17(11-16(18)21)24-23-13-1-3-14(4-2-13)25(7-9-26)8-10-27/h1-4,11-12,22,26-27H,5-10H2/b24-23+

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H21Cl3N4O4S1
Molecular Weight 494.03
AlogP 3.72
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 11.0
Polar Surface Area 114.59
Heavy Atoms 30.0

Cross References

Resources Reference
CAS NUMBER 70865-32-6
NORMAN SUSDAT
PubChem 116918
ChemSpider 100212.0