Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40884780

Structure

InChI Key JQQZIRFEGUUJBP-UHFFFAOYSA-N
Smiles O=C(OCC)C(Br)CCCCCCCCCCCC
InChI
InChI=1/C16H31BrO2/c1-3-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19-4-2/h15H,3-14H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H31BrO2
Molecular Weight 334.15
AlogP 5.62
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 13.0
Polar Surface Area 26.3
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 14980-92-8
NORMAN SUSDAT
PubChem 85791