Keyword(s): Human Metabolites
Molecule Category Free-form
UNII DTG7FMO01J
EPA CompTox DTXSID70174848

Structure

InChI Key NFOHGLKGLZIHJQ-UHFFFAOYSA-N
Smiles CC1=C(C=C(C(=C1C)OC)CCN)OC
InChI
InChI=1S/C12H19NO2/c1-8-9(2)12(15-4)10(5-6-13)7-11(8)14-3/h7H,5-6,13H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H19N1O2
Molecular Weight 209.14
AlogP 1.82
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 44.48
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 207740-18-9
NORMAN SUSDAT
FDA SRS DTG7FMO01J
PubChem 22238091
ChemSpider 21106224.0