Keyword(s): Human Metabolites
Molecule Category Free-form
UNII DEE5A22EXZ
EPA CompTox DTXSID80186437

Structure

InChI Key ZENXDUDCTZLSRP-UHFFFAOYSA-N
Smiles OCCc1c[nH]c2ccc(Br)cc12
InChI
InChI=1S/C10H10BrNO/c11-8-1-2-10-9(5-8)7(3-4-13)6-12-10/h1-2,5-6,12-13H,3-4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H10Br1N1O1
Molecular Weight 238.99
AlogP 2.47
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 36.02
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 32774-29-1
NORMAN SUSDAT
FDA SRS DEE5A22EXZ
PubChem 122956
ChemSpider 109597.0