Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60970033

Structure

InChI Key UEOYFCIGZWQXTP-UHFFFAOYSA-N
Smiles O=C1OC=2C(O1)=C(C=3C=CC=CC3)S(=O)(=O)C2C=4C=CC=CC4
InChI
InChI=1/C17H10O5S/c18-17-21-13-14(22-17)16(12-9-5-2-6-10-12)23(19,20)15(13)11-7-3-1-4-8-11/h1-10H

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H10O5S
Molecular Weight 326.02
AlogP 0.97
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 2.0
Polar Surface Area 77.49
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 54714-11-3
NORMAN SUSDAT
PubChem 735985