Keyword(s): Human Metabolites
Molecule Category Free-form
UNII W14R28GZJ0
EPA CompTox DTXSID9066417

Structure

InChI Key NDKJATAIMQKTPM-UHFFFAOYSA-N
Smiles Cc1cccc(S)c1C
InChI
InChI=1S/C8H10S/c1-6-4-3-5-8(9)7(6)2/h3-5,9H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H10S1
Molecular Weight 138.05
AlogP 2.59
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 18800-51-6
NORMAN SUSDAT
FDA SRS W14R28GZJ0
PubChem 87798
ChemSpider 79209.0