Keyword(s): Human Metabolites
Molecule Category Free-form
UNII CJ9SRD29W7
EPA CompTox DTXSID6041501

Structure

InChI Key JRQLZCFSWYQHPI-UHFFFAOYSA-N
Smiles ClC1=C(Cl)C(=O)N(S1)C2CCCCC2
InChI
InChI=1S/C9H11Cl2NOS/c10-7-8(11)14-12(9(7)13)6-4-2-1-3-5-6/h6H,1-5H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H11Cl2N1O1S1
Molecular Weight 250.99
AlogP 3.72
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 22.0
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 57063-29-3
NORMAN SUSDAT
FDA SRS CJ9SRD29W7