Keyword(s): Human Metabolites
Molecule Category Free-form
UNII GNM9XBK3UN
EPA CompTox DTXSID60193563

Structure

InChI Key PVCONXMDUZOPJH-UHFFFAOYSA-N
Smiles Oc1c(cc(Br)cc1)C#N
InChI
InChI=1S/C7H4BrNO/c8-6-1-2-7(10)5(3-6)4-9/h1-3,10H

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H4Br1N1O1
Molecular Weight 196.95
AlogP 2.03
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Polar Surface Area 44.02
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 40530-18-5
NORMAN SUSDAT
FDA SRS GNM9XBK3UN
PubChem 2757014
ChemSpider 2037774.0