Keyword(s): Human Metabolites
Molecule Category Free-form
UNII CB8ZAL4GU3
EPA CompTox DTXSID40181089

Structure

InChI Key JKXCPAVECBFBOC-UHFFFAOYSA-N
Smiles ClCCCCOc1ccccc1
InChI
InChI=1S/C10H13ClO/c11-8-4-5-9-12-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H13Cl1O1
Molecular Weight 184.07
AlogP 3.08
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 9.23
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 2651-46-9
NORMAN SUSDAT
FDA SRS CB8ZAL4GU3
PubChem 75857
ChemSpider 68365.0