Keyword(s): Human Metabolites
Molecule Category Free-form
UNII ZQZ25K98GC
EPA CompTox DTXSID30234573

Structure

InChI Key AWYLGYOINMTQQQ-UHFFFAOYSA-N
Smiles Clc1cccc2c1nc(Oc1c(Cl)cccc1Cl)s2
InChI
InChI=1S/C13H6Cl3NOS/c14-7-3-2-6-10-11(7)17-13(19-10)18-12-8(15)4-1-5-9(12)16/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 85391-66-8
NORMAN SUSDAT
FDA SRS ZQZ25K98GC
PubChem 3020651
ChemSpider 2287487.0