Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60885971

Structure

InChI Key CRFTXRBAGSTOLW-UHFFFAOYSA-N
Smiles BrCCCCCCCCCCOC1OCCCC1
InChI
InChI=1/C15H29BrO2/c16-12-8-5-3-1-2-4-6-9-13-17-15-11-7-10-14-18-15/h15H,1-14H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H29BrO2
Molecular Weight 320.14
AlogP 5.05
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 11.0
Polar Surface Area 18.46
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 51795-88-1
NORMAN SUSDAT
PubChem 103543