Keyword(s): Human Metabolites
Molecule Category Free-form
UNII AX1RMD8FYJ
EPA CompTox DTXSID90188624

Structure

InChI Key UTVNSHXHFRIXMM-UHFFFAOYSA-N
Smiles CCOC(=O)C1(Br)CCC1
InChI
InChI=1S/C7H11BrO2/c1-2-10-6(9)7(8)4-3-5-7/h2-5H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H11Br1O2
Molecular Weight 205.99
AlogP 1.87
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 26.3
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 35120-18-4
NORMAN SUSDAT
FDA SRS AX1RMD8FYJ
PubChem 97595
ChemSpider 88088.0