Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1067170

Structure

InChI Key GSKATGIMEUGNJN-UHFFFAOYSA-N
Smiles CC1=Nc2c(cc(Cl)cc2)C1(C)C
InChI
InChI=1S/C11H12ClN/c1-7-11(2,3)9-6-8(12)4-5-10(9)13-7/h4-6H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H12Cl1N1
Molecular Weight 193.07
AlogP 3.72
Hydrogen Bond Acceptor 1.0
Polar Surface Area 12.36
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 25981-83-3
NORMAN SUSDAT
PubChem 117694
ChemSpider 73360.0