Keyword(s): Human Metabolites
Molecule Category Free-form
UNII KHT2S5XJ4D
EPA CompTox DTXSID60957965

Structure

InChI Key HYANGOOKKONSQK-UHFFFAOYSA-N
Smiles ClCC(OCC)C=1C=CC=CC1
InChI
InChI=1/C10H13ClO/c1-2-12-10(8-11)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H13ClO
Molecular Weight 184.07
AlogP 3.0
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 9.23
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 36747-99-6
NORMAN SUSDAT
FDA SRS KHT2S5XJ4D
PubChem 3015861