Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60215911

Structure

InChI Key VDHFAPUSOGNRCA-UHFFFAOYSA-N
Smiles Brc1cc(ccc1OCCCCCCOc1ccc(cc1Br)C#N)C#N
InChI
InChI=1S/C20H18Br2N2O2/c21-17-11-15(13-23)5-7-19(17)25-9-3-1-2-4-10-26-20-8-6-16(14-24)12-18(20)22/h5-8,11-12H,1-4,9-10H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H18Br2N2O2
Molecular Weight 475.97
AlogP 5.97
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 9.0
Polar Surface Area 66.04
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 65693-92-7
NORMAN SUSDAT
PubChem 6455178
ChemSpider 4957453.0