Keyword(s): Human Metabolites
Molecule Category Free-form
UNII DS4F3L7S3E
EPA CompTox DTXSID10234571

Structure

InChI Key HYFCOEUFNGCEGS-UHFFFAOYSA-N
Smiles Clc1cc(Cl)c(Oc2nc3c(s2)cccc3Cl)cc1
InChI
InChI=1S/C13H6Cl3NOS/c14-7-4-5-10(9(16)6-7)18-13-17-12-8(15)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 85391-64-6
NORMAN SUSDAT
FDA SRS DS4F3L7S3E
PubChem 3020649
ChemSpider 2287485.0