Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 0TK859NX9S
EPA CompTox DTXSID1059361

Structure

InChI Key WRXOZRLZDJAYDR-UHFFFAOYSA-N
Smiles Cc1cccc(S)c1
InChI
InChI=1S/C7H8S/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H8S1
Molecular Weight 124.03
AlogP 2.28
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 108-40-7
NORMAN SUSDAT
FDA SRS 0TK859NX9S
PubChem 7930
ChemSpider 109731.0