Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID5071705

Structure

InChI Key VPPPQFAKKFQYGQ-UHFFFAOYSA-N
Smiles Cc1cc(cc(c1C)S(=O)(=O)Cl)[N+](=O)[O-]
InChI
InChI=1S/C8H8ClNO4S/c1-5-3-7(10(11)12)4-8(6(5)2)15(9,13)14/h3-4H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H8Cl1N1O4S1
Molecular Weight 248.99
AlogP 2.14
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 77.28
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 68631-04-9
NORMAN SUSDAT
PubChem 111492
ChemSpider 100043.0