Keyword(s): Human Metabolites
Molecule Category Free-form
UNII H9L3A68RC5
EPA CompTox DTXSID00240323

Structure

InChI Key FYEDZYLGISIBBQ-UHFFFAOYSA-N
Smiles BrCCC(=O)OCCCCCOC(=O)C=C
InChI
InChI=1S/C11H17BrO4/c1-2-10(13)15-8-4-3-5-9-16-11(14)6-7-12/h2H,1,3-9H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H17Br1O4
Molecular Weight 292.03
AlogP 2.21
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 9.0
Polar Surface Area 52.6
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 94023-69-5
NORMAN SUSDAT
FDA SRS H9L3A68RC5
PubChem 3023346
ChemSpider 2289581.0