Keyword(s): Human Metabolites
Molecule Category Free-form
UNII QY5Y9R7G0E
EPA CompTox DTXSID9037539

Structure

InChI Key RDYMFSUJUZBWLH-GDSHQCHSSA-N
Smiles ClC1=C(Cl)[C@]2(Cl)[C@@H]3COS(=O)OC[C@@H]3C1(Cl)C2(Cl)Cl
InChI
InChI=1S/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2/t3-,4+,7-,8?,19?/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H6Cl6O3S1
Molecular Weight 403.82
AlogP 3.69
Hydrogen Bond Acceptor 3.0
Polar Surface Area 35.53
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 959-98-8
NORMAN SUSDAT
FDA SRS QY5Y9R7G0E
PubChem 6433227
ChemSpider 4938407.0