Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70178068

Structure

InChI Key YTUXZVSDDHCTBZ-UHFFFAOYSA-N
Smiles CN(C)c1cccc(CO)c1
InChI
InChI=1S/C9H13NO/c1-10(2)9-5-3-4-8(6-9)7-11/h3-6,11H,7H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H13N1O1
Molecular Weight 151.1
AlogP 1.24
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 23.47
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 23501-93-1
NORMAN SUSDAT
PubChem 90133
ChemSpider 81141.0