Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30239922

Structure

InChI Key MLCADUOZDASYJQ-UHFFFAOYSA-N
Smiles OCCCCCOC(=O)CCBr
InChI
InChI=1S/C8H15BrO3/c9-5-4-8(11)12-7-3-1-2-6-10/h10H,1-7H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H15Br1O3
Molecular Weight 238.02
AlogP 1.48
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 46.53
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 93942-35-9
NORMAN SUSDAT
PubChem 3023018
ChemSpider 2289343.0