Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 6YI1QB4VWJ
EPA CompTox DTXSID5066829

Structure

InChI Key HBPVGJGBRWIVSX-UHFFFAOYSA-N
Smiles ClC(=O)CCCCCBr
InChI
InChI=1S/C6H10BrClO/c7-5-3-1-2-4-6(8)9/h1-5H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H10Br1Cl1O1
Molecular Weight 211.96
AlogP 2.71
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 17.07
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 22809-37-6
NORMAN SUSDAT
FDA SRS 6YI1QB4VWJ
PubChem 89848
ChemSpider 81101.0