Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30172906

Structure

InChI Key DQUZFPKUMCZPQD-UHFFFAOYSA-N
Smiles Oc1cc2c(ccs2)cc1
InChI
InChI=1S/C8H6OS/c9-7-2-1-6-3-4-10-8(6)5-7/h1-5,9H

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H6O1S1
Molecular Weight 150.01
AlogP 2.61
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Polar Surface Area 20.23
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 19301-39-4
NORMAN SUSDAT
PubChem 88004
ChemSpider 79393.0