Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID5068443

Structure

InChI Key BPCNOAXJFXTTQY-UHFFFAOYSA-N
Smiles Nc1cc2c(cccc2cc1)S(=O)(=O)CCO
InChI
InChI=1S/C12H13NO3S/c13-10-5-4-9-2-1-3-12(11(9)8-10)17(15,16)7-6-14/h1-5,8,14H,6-7,13H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H13N1O3S1
Molecular Weight 251.06
AlogP 1.19
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 80.39
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 43001-81-6
NORMAN SUSDAT
PubChem 170719
ChemSpider 149253.0