Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0066531

Structure

InChI Key NIFAUKBQIAURIM-UHFFFAOYSA-N
Smiles Cc1c(CCl)c(C)no1
InChI
InChI=1S/C6H8ClNO/c1-4-6(3-7)5(2)9-8-4/h3H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H8Cl1N1O1
Molecular Weight 145.03
AlogP 2.03
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 26.03
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 19788-37-5
NORMAN SUSDAT
PubChem 88246
ChemSpider 79609.0