Keyword(s): Human Metabolites
Molecule Category Free-form
UNII ZMP3H9ZR6Z
EPA CompTox DTXSID10199691

Structure

InChI Key KFTPXAFBDZWJNK-UHFFFAOYSA-N
Smiles O=C1c2c(cccc2)S(=O)(=O)c2c1ccc(c2)C#N
InChI
InChI=1S/C14H7NO3S/c15-8-9-5-6-11-13(7-9)19(17,18)12-4-2-1-3-10(12)14(11)16/h1-7H

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H7N1O3S1
Molecular Weight 269.01
AlogP 1.94
Hydrogen Bond Acceptor 4.0
Polar Surface Area 75.0
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 51762-94-8
NORMAN SUSDAT
FDA SRS ZMP3H9ZR6Z
PubChem 103957
ChemSpider 93857.0