Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40184914

Structure

InChI Key NMSAMOWUJMCCEA-UHFFFAOYSA-N
Smiles Brc1c2C(=O)c3c(cccc3)c3c2c(cc1)ccc3
InChI
InChI=1S/C17H9BrO/c18-14-9-8-10-4-3-7-12-11-5-1-2-6-13(11)17(19)16(14)15(10)12/h1-9H

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H9Br1O1
Molecular Weight 307.98
AlogP 4.81
Hydrogen Bond Acceptor 1.0
Polar Surface Area 17.07
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 30921-18-7
NORMAN SUSDAT
PubChem 169215
ChemSpider 148001.0