Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8067151

Structure

InChI Key OAXALELBVDDFOC-UHFFFAOYSA-N
Smiles Cc1cc(N)cc(c1C)S(=O)(=O)NCCO
InChI
InChI=1S/C10H16N2O3S/c1-7-5-9(11)6-10(8(7)2)16(14,15)12-3-4-13/h5-6,12-13H,3-4,11H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H16N2O3S1
Molecular Weight 244.09
AlogP 0.16
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 92.42
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 25797-78-8
NORMAN SUSDAT
PubChem 117639
ChemSpider 105127.0