Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00884923

Structure

InChI Key NTDPLPAGWMERRU-UHFFFAOYSA-N
Smiles O=C(OC)C(Br)CCCCCCCCCCCC
InChI
InChI=1/C15H29BrO2/c1-3-4-5-6-7-8-9-10-11-12-13-14(16)15(17)18-2/h14H,3-13H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H29BrO2
Molecular Weight 320.14
AlogP 5.23
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 12.0
Polar Surface Area 26.3
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 16631-25-7
NORMAN SUSDAT
PubChem 86045