Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40954316

Structure

InChI Key GNUCLSFLDHLOBV-ZBHICJROSA-N
Smiles O=C(O)C(N)C(O)C=1SC=CC1
InChI
InChI=1/C7H9NO3S/c8-5(7(10)11)6(9)4-2-1-3-12-4/h1-3,5-6,9H,8H2,(H,10,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H9NO3S
Molecular Weight 187.03
AlogP 0.19
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 83.55
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 32595-59-8
NORMAN SUSDAT
PubChem 22807369