Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 37I4BS493F
EPA CompTox DTXSID00241714

Structure

InChI Key NPSJCZBBMWLOLH-UHFFFAOYSA-N
Smiles Oc1cccc2OC(=O)Sc12
InChI
InChI=1S/C7H4O3S/c8-4-2-1-3-5-6(4)11-7(9)10-5/h1-3,8H

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H4O3S1
Molecular Weight 167.99
AlogP 1.56
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Polar Surface Area 50.44
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 95-18-1
NORMAN SUSDAT
FDA SRS 37I4BS493F
PubChem 251103
ChemSpider 219951.0