Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30217765

Structure

InChI Key DTXJHAMRAXFCTQ-UHFFFAOYSA-N
Smiles CCOCCNCc1ccccc1
InChI
InChI=1S/C11H17NO/c1-2-13-9-8-12-10-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H17N1O1
Molecular Weight 179.13
AlogP 1.81
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 21.26
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 67411-38-5
NORMAN SUSDAT
PubChem 105429
ChemSpider 95080.0