Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID301000925

Structure

InChI Key BNDGMKXNZXKLJR-UHFFFAOYSA-N
Smiles O=S(=O)(C1=CC(Br)=C(OC)C=C1N)CC
InChI
InChI=1/C9H12BrNO3S/c1-3-15(12,13)9-4-6(10)8(14-2)5-7(9)11/h4-5H,3,11H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H12BrNO3S
Molecular Weight 292.97
AlogP 1.83
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 69.39
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 80036-87-9
NORMAN SUSDAT
PubChem 3018905