Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40184919

Structure

InChI Key UGAYSOYUISAMLO-UHFFFAOYSA-N
Smiles O=C(OOC(=O)c1cccs1)c1cccs1
InChI
InChI=1S/C10H6O4S2/c11-9(7-3-1-5-15-7)13-14-10(12)8-4-2-6-16-8/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 30930-49-5
NORMAN SUSDAT
PubChem 169216
ChemSpider 148002.0