Keyword(s): Human Metabolites
Molecule Category Free-form
UNII U4TV4Z47JJ
EPA CompTox DTXSID70234572

Structure

InChI Key FNNPZNCLCDPYGA-UHFFFAOYSA-N
Smiles Clc1cc(Oc2nc3c(s2)cccc3Cl)c(Cl)cc1
InChI
InChI=1S/C13H6Cl3NOS/c14-7-4-5-8(15)10(6-7)18-13-17-12-9(16)2-1-3-11(12)19-13/h1-6H

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H6Cl3N1O1S1
Molecular Weight 328.92
AlogP 6.05
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 22.12
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 85391-65-7
NORMAN SUSDAT
FDA SRS U4TV4Z47JJ
PubChem 3020650
ChemSpider 2287486.0