Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 8AUU7WNS4S
EPA CompTox DTXSID10163216

Structure

InChI Key NIPXPORFFVCBNP-UHFFFAOYSA-N
Smiles O=C(OOC(=O)c1cscc1)c1cscc1
InChI
InChI=1S/C10H6O4S2/c11-9(7-1-3-15-5-7)13-14-10(12)8-2-4-16-6-8/h1-6H

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H6O4S2
Molecular Weight 253.97
AlogP 2.74
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 2.0
Polar Surface Area 52.6
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 14596-82-8
NORMAN SUSDAT
FDA SRS 8AUU7WNS4S
PubChem 84548
ChemSpider 76271.0