Keyword(s): Human Metabolites
Molecule Category Free-form
UNII V7E88PR1YB
EPA CompTox DTXSID5021835

Structure

InChI Key BGNGWHSBYQYVRX-UHFFFAOYSA-N
Smiles CN(C)c1ccc(C=O)cc1
InChI
InChI=1S/C9H11NO/c1-10(2)9-5-3-8(7-11)4-6-9/h3-7H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H11N1O1
Molecular Weight 149.08
AlogP 1.57
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 20.31
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 100-10-7
NORMAN SUSDAT
FDA SRS V7E88PR1YB
PubChem 7479
ChemSpider 7199.0