Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 3412AKG60Q
EPA CompTox DTXSID8021511

Structure

InChI Key QQZIUHOKWDFXEY-UHFFFAOYSA-N
Smiles [O-][N+](=O)C(Br)(Br)Br
InChI
InChI=1S/CBr3NO2/c2-1(3,4)5(6)7

Physicochemical Descriptors

Property Name Value
Molecular Formula C1Br3N1O2
Molecular Weight 294.75
AlogP 2.06
Hydrogen Bond Acceptor 2.0
Polar Surface Area 43.14
Heavy Atoms 7.0

Cross References

Resources Reference
CAS NUMBER 464-10-8
NORMAN SUSDAT
FDA SRS 3412AKG60Q
PubChem 10046
ChemSpider 9651.0