Keyword(s): Human Metabolites
Molecule Category Free-form
UNII D7ID553901
EPA CompTox DTXSID00939982

Structure

InChI Key AGNRWZQXNQBVQZ-UHFFFAOYSA-N
Smiles ClC(Cl)(Cl)SN1N=C(OC1=O)c2ccccc2
InChI
InChI=1S/C9H5Cl3N2O2S/c10-9(11,12)17-14-8(15)16-7(13-14)6-4-2-1-3-5-6/h1-5H

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H5Cl3N2O2S1
Molecular Weight 309.91
AlogP 3.33
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 2.0
Polar Surface Area 48.03
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 1856-34-4
NORMAN SUSDAT
FDA SRS D7ID553901