Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1067334

Structure

InChI Key IBHCNMJSVDRBSY-UHFFFAOYSA-N
Smiles ClS(=O)(=O)c1ccc2[nH]c(=O)oc2c1
InChI
InChI=1S/C7H4ClNO4S/c8-14(11,12)4-1-2-5-6(3-4)13-7(10)9-5/h1-3H,(H,9,10)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H4Cl1N1O4S1
Molecular Weight 232.95
AlogP 1.46
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 80.4
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 27685-90-1
NORMAN SUSDAT
PubChem 119698
ChemSpider 106874.0