Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90965412

Structure

InChI Key RXVLGSOXBONDHK-UHFFFAOYSA-N
Smiles O=C(C)C(Br)CCCCC
InChI
InChI=1/C8H15BrO/c1-3-4-5-6-8(9)7(2)10/h8H,3-6H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H15BrO
Molecular Weight 206.03
AlogP 2.92
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 17.07
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 51134-60-2
NORMAN SUSDAT
PubChem 3016611