Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70186587

Structure

InChI Key JRASUUTVFCLPPO-UHFFFAOYSA-N
Smiles ClCCc1c[nH]c2c1cccc2
InChI
InChI=1S/C10H10ClN/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H10Cl1N1
Molecular Weight 179.05
AlogP 2.95
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 15.79
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 32933-86-1
NORMAN SUSDAT
PubChem 118363
ChemSpider 87695.0