Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00227114

Structure

InChI Key OLTVXWRKDHZFFR-RQJHMYQMSA-N
Smiles CC1(C)C(N2C(CC2=O)S1(=O)=O)C(=O)OCI
InChI
InChI=1S/C9H12INO5S/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 C9H12I1N1O5S1
Molecular Weight 372.95
AlogP 0.06
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 76247-39-7
NORMAN SUSDAT
PubChem 11406148
ChemSpider 9581043.0