Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 554PDF1275
EPA CompTox DTXSID8022088

Structure

InChI Key HTMQZWFSTJVJEQ-UHFFFAOYSA-N
Smiles O=S(Cc1ccccc1)Cc1ccccc1
InChI
InChI=1S/C14H14OS/c15-16(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10H,11-12H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H14O1S1
Molecular Weight 230.08
AlogP 3.14
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 17.07
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 621-08-9
NORMAN SUSDAT
FDA SRS 554PDF1275
PubChem 12116
ChemSpider 11618.0