Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 62GBU45I5P
EPA CompTox DTXSID2063501

Structure

InChI Key ABROBCBIIWHVNS-UHFFFAOYSA-N
Smiles CCc1ccccc1[S-]
InChI
InChI=1S/C8H10S/c1-2-7-5-3-4-6-8(7)9/h3-6,9H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H10S1
Molecular Weight 138.05
AlogP 2.54
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 4500-58-7
NORMAN SUSDAT
FDA SRS 62GBU45I5P
PubChem 3734338
ChemSpider 2964605.0