Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 6D2RTW7CSC
EPA CompTox DTXSID00196558

Structure

InChI Key WJKPUMBLABGUCQ-UHFFFAOYSA-N
Smiles ClCCCC(=O)c1ccc(Br)cc1
InChI
InChI=1S/C10H10BrClO/c11-9-5-3-8(4-6-9)10(13)2-1-7-12/h3-6H,1-2,7H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H10Br1Cl1O1
Molecular Weight 259.96
AlogP 3.65
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 17.07
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 4559-96-0
NORMAN SUSDAT
FDA SRS 6D2RTW7CSC
PubChem 78317
ChemSpider 70689.0