Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10879441

Structure

InChI Key BYZHUFNLXFFINU-UHFFFAOYSA-N
Smiles CC1=C(C=CC(=C1)NC(=O)C)Br
InChI
InChI=1S/C9H10BrNO/c1-6-5-8(11-7(2)12)3-4-9(6)10/h3-5H,1-2H3,(H,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H10Br1N1O1
Molecular Weight 226.99
AlogP 3.37
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 32.59
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 90914-81-1
NORMAN SUSDAT
PubChem 738336
ChemSpider 192955.0