Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10408154

Structure

InChI Key TWXMQDRFBLSXFN-UHFFFAOYSA-N
Smiles COc1c(C)[n+]([O-])ccc1Cl
InChI
InChI=1S/C7H8ClNO2/c1-5-7(11-2)6(8)3-4-9(5)10/h3-4H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H8Cl1N1O2
Molecular Weight 173.02
AlogP 1.29
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 36.17
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 122307-41-9
NORMAN SUSDAT
PubChem 5083929
ChemSpider 4260208.0