Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30885448

Structure

InChI Key DYOVFYOQAMIWLF-UHFFFAOYSA-N
Smiles ClC=1C=CC=CC1CCSSCCC=2C=CC=CC2Cl
InChI
InChI=1/C16H16Cl2S2/c17-15-7-3-1-5-13(15)9-11-19-20-12-10-14-6-2-4-8-16(14)18/h1-8H,9-12H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H16Cl2S2
Molecular Weight 342.01
AlogP 6.16
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 7.0
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 29184-39-2
NORMAN SUSDAT
PubChem 21119909