Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60227115

Structure

InChI Key AKDMNWSBLXHXGL-RQJHMYQMSA-N
Smiles CC1(C)C(N2C(CC2=O)S1(=O)=O)C(=O)OCCl
InChI
InChI=1S/C9H12ClNO5S/c1-9(2)7(8(13)16-4-10)11-5(12)3-6(11)17(9,14)15/h6-7H,3-4H2,1-2H3/t6-,7-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H12Cl1N1O5S1
Molecular Weight 281.01
AlogP -0.14
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 2.0
Polar Surface Area 80.75
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 76247-40-0
NORMAN SUSDAT
PubChem 9993886
ChemSpider 8169468.0