Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID50885107

Structure

InChI Key VMHVSXXACDJVRL-UHFFFAOYSA-N
Smiles Br.O=C1C(Br)C(NC(C)(C)C1Br)(C)C
InChI
InChI=1/C9H15Br2NO.BrH/c1-8(2)6(10)5(13)7(11)9(3,4)12-8;/h6-7,12H,1-4H3;1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H15Br2NO
Molecular Weight 390.88
AlogP 2.82
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Polar Surface Area 29.1
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 19971-12-1
NORMAN SUSDAT
PubChem 89252