Keyword(s): Human Metabolites
Molecule Category Free-form
UNII HD2N5686EM
EPA CompTox DTXSID40145782

Structure

InChI Key CKPISSPGMGLMTN-UHFFFAOYSA-N
Smiles CCCOCCOC(=O)CBr
InChI
InChI=1S/C7H13BrO3/c1-2-3-10-4-5-11-7(9)6-8/h2-6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H13Br1O3
Molecular Weight 224.0
AlogP 1.35
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 35.53
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 10332-48-6
NORMAN SUSDAT
FDA SRS HD2N5686EM
PubChem 82549
ChemSpider 74498.0