Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID301003943

Structure

InChI Key BQXVKQIHSJDIIZ-UHFFFAOYSA-N
Smiles O=S(=O)(C1=CC=C(C=C1)C)N(CC(O)C)CC(O)C
InChI
InChI=1/C13H21NO4S/c1-10-4-6-13(7-5-10)19(17,18)14(8-11(2)15)9-12(3)16/h4-7,11-12,15-16H,8-9H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H21NO4S
Molecular Weight 287.12
AlogP 0.75
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 77.84
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 83846-81-5
NORMAN SUSDAT
PubChem 3019410