Keyword(s): Human Metabolites
Molecule Category Free-form
UNII UDF14S002L
EPA CompTox DTXSID0047169

Structure

InChI Key VAUMDUIUEPIGHM-UHFFFAOYSA-N
Smiles Cc1ccc(s1)C=O
InChI
InChI=1S/C6H6OS/c1-5-2-3-6(4-7)8-5/h2-4H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H6O1S1
Molecular Weight 126.01
AlogP 1.87
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 17.07
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 13679-70-4
NORMAN SUSDAT
FDA SRS UDF14S002L
PubChem 61663
ChemSpider 55568.0