Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40703109

Structure

InChI Key QPOHGZYIBCQMNC-UHFFFAOYSA-N
Smiles CC1=CC=CC=C1C1CCC(CC1)C1CCC(=O)CC1
InChI
InChI=1S/C19H26O/c1-14-4-2-3-5-19(14)17-8-6-15(7-9-17)16-10-12-18(20)13-11-16/h2-5,15-17H,6-13H2,1H3/t15-,17+

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H26O1
Molecular Weight 270.2
AlogP 5.03
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 17.07
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 125962-80-3
NORMAN SUSDAT
PubChem 53445363
ChemSpider 8097215.0