Keyword(s): Human Metabolites
Molecule Category Free-form
UNII S8AQ9M4YUR
EPA CompTox DTXSID60211392

Structure

InChI Key XIONUQPOXCUMMB-UHFFFAOYSA-N
Smiles Brc1c(cccc1)P(c1ccccc1)c1ccccc1
InChI
InChI=1S/C18H14BrP/c19-17-13-7-8-14-18(17)20(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14H

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H14Br1P1
Molecular Weight 340.0
AlogP 4.21
Number of Rotational Bond 3.0
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 62336-24-7
NORMAN SUSDAT
FDA SRS S8AQ9M4YUR
PubChem 112836
ChemSpider 99410.0