Keyword(s): Human Metabolites
Molecule Category Free-form
UNII YM6E672RW6
EPA CompTox DTXSID40180279

Structure

InChI Key KGDUHXZTEOESSN-UHFFFAOYSA-N
Smiles BrC1(Br)CCOC1=O
InChI
InChI=1S/C4H4Br2O2/c5-4(6)1-2-8-3(4)7/h1-2H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H4Br2O2
Molecular Weight 241.86
AlogP 1.42
Hydrogen Bond Acceptor 2.0
Polar Surface Area 26.3
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 25600-21-9
NORMAN SUSDAT
FDA SRS YM6E672RW6
PubChem 117555
ChemSpider 105055.0