Keyword(s): Human Metabolites
Molecule Category Free-form
UNII H4OC7FB1EX
EPA CompTox DTXSID8059057

Structure

InChI Key FHQRDEDZJIFJAL-UHFFFAOYSA-N
Smiles C1CN(CCO1)c1ccccc1
InChI
InChI=1S/C10H13NO/c1-2-4-10(5-3-1)11-6-8-12-9-7-11/h1-5H,6-9H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H13N1O1
Molecular Weight 163.1
AlogP 1.52
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 12.47
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 92-53-5
NORMAN SUSDAT
FDA SRS H4OC7FB1EX
PubChem 62339
ChemSpider 56131.0