Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0068232

Structure

InChI Key QHVDMXMRCQFJNU-UHFFFAOYSA-N
Smiles Nc1c2C(=O)c3ccccc3C(=O)c2c(Br)cc1S(=O)(=O)Cl
InChI
InChI=1S/C14H7BrClNO4S/c15-8-5-9(22(16,20)21)12(17)11-10(8)13(18)6-3-1-2-4-7(6)14(11)19/h1-5H,17H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H7Br1Cl1N1O4S1
Molecular Weight 398.9
AlogP 2.73
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 94.3
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 40495-69-0
NORMAN SUSDAT
PubChem 3084786
ChemSpider 2341800.0