Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Z1T18Z40OT
EPA CompTox DTXSID301342541

Structure

InChI Key YZDFADGMVOSVIX-UHFFFAOYSA-N
Smiles C1COC2=C(C3=C(C(=C21)CCN)OCC3)Br
InChI
InChI=1S/C12H14BrNO2/c13-10-9-3-6-15-11(9)7(1-4-14)8-2-5-16-12(8)10/h1-6,14H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H14Br1N1O2
Molecular Weight 283.02
AlogP 1.82
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 44.48
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 733720-95-1
NORMAN SUSDAT
FDA SRS Z1T18Z40OT
PubChem 10265873
ChemSpider 8441352.0