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

Structure

InChI Key UTMWVHZWNKBNKF-UHFFFAOYSA-N
Smiles COCCOc1c(Br)cc(cc1Br)C(C)(C)c1cc(Br)c(OCCCO)c(Br)c1
InChI
InChI=1S/C21H24Br4O4/c1-21(2,13-9-15(22)19(16(23)10-13)28-6-4-5-26)14-11-17(24)20(18(25)12-14)29-8-7-27-3/h9-12,26H,4-8H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H24Br4O4
Molecular Weight 655.84
AlogP 6.85
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 47.92
Heavy Atoms 29.0

Cross References

Resources Reference
CAS NUMBER 33294-14-3
NORMAN SUSDAT
PubChem 3084574
ChemSpider 2341615.0