Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7070185

Structure

InChI Key JLPIRWUZYOQKQZ-UHFFFAOYSA-N
Smiles Brc1cc2cccc3c2c(c1)c1c(cccc1)C3=O
InChI
InChI=1S/C17H9BrO/c18-11-8-10-4-3-7-14-16(10)15(9-11)12-5-1-2-6-13(12)17(14)19/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 65072-55-1
NORMAN SUSDAT
PubChem 103145
ChemSpider 90794.0