Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60984170

Structure

InChI Key DVYYXRMJMMFFJQ-UHFFFAOYSA-N
Smiles O=C(OC1=CC=C(C=C1OC)CC=C)CCC
InChI
InChI=1/C14H18O3/c1-4-6-11-8-9-12(13(10-11)16-3)17-14(15)7-5-2/h4,8-10H,1,5-7H2,2-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H18O3
Molecular Weight 234.13
AlogP 3.13
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 35.53
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 65591-12-0
NORMAN SUSDAT
PubChem 16205183