Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 77XL4WZR6S
EPA CompTox DTXSID50176325

Structure

InChI Key SGSKTOKJZHJRCN-UHFFFAOYSA-N
Smiles Clc1cccc2c1sc1ccccc1c2=O
InChI
InChI=1S/C13H7ClOS/c14-10-6-3-5-9-12(15)8-4-1-2-7-11(8)16-13(9)10/h1-7H

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H7Cl1O1S1
Molecular Weight 245.99
AlogP 4.07
Hydrogen Bond Acceptor 2.0
Polar Surface Area 17.07
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 21908-85-0
NORMAN SUSDAT
FDA SRS 77XL4WZR6S
PubChem 89102
ChemSpider 80400.0