Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 11F6O06WN0
EPA CompTox DTXSID40204080

Structure

InChI Key QNWOSJAGFSUDFE-UHFFFAOYSA-N
Smiles NOCC1=CC(O)=C(Br)C=C1
InChI
InChI=1S/C7H8BrNO2/c8-6-2-1-5(4-11-9)3-7(6)10/h1-3,10H,4,9H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H8BrNO2
Molecular Weight 216.97
AlogP 1.55
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 55.48
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 555-65-7
NORMAN SUSDAT
FDA SRS 11F6O06WN0
PubChem 11151
ChemSpider 10678.0