Keyword(s): Human Metabolites
Molecule Category Free-form
UNII KY9R9R74G9
EPA CompTox DTXSID3045061

Structure

InChI Key DDLBHIIDBLGOTE-UHFFFAOYNA-N
Smiles OC(CCl)CS(=O)(=O)O
InChI
InChI=1S/C3H7ClO4S/c4-1-3(5)2-9(6,7)8/h3,5H,1-2H2,(H,6,7,8)/t3-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C3H7Cl1O4S1
Molecular Weight 173.98
AlogP -0.53
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 74.6
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 107-57-3
NORMAN SUSDAT
FDA SRS KY9R9R74G9
ChemSpider 29093.0