Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50975491

Structure

InChI Key VUGKYGPJUXNQSS-UHFFFAOYSA-N
Smiles BrC(=CC1C(O)CC2OC(O)CC21)C(O)CCC3CCCCC3
InChI
InChI=1/C18H29BrO4/c19-14(15(20)7-6-11-4-2-1-3-5-11)8-12-13-9-18(22)23-17(13)10-16(12)21/h8,11-13,15-18,20-22H,1-7,9-10H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H29BrO4
Molecular Weight 388.12
AlogP 3.09
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 69.92
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 60057-00-3
NORMAN SUSDAT
PubChem 108411