Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID9070905

Structure

InChI Key MXIGALIASISPNU-UHFFFAOYSA-N
Smiles Cc1ccc(CN)cc1Cl
InChI
InChI=1S/C8H10ClN/c1-6-2-3-7(5-10)4-8(6)9/h2-4H,5,10H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H10Cl1N1
Molecular Weight 155.05
AlogP 2.11
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 26.02
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 67952-93-6
NORMAN SUSDAT
PubChem 106225
ChemSpider 95673.0