Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50205301

Structure

InChI Key VXHWNYWSQHXOLC-UHFFFAOYSA-N
Smiles OCCCC(c1ccccc1)c1ccccc1
InChI
InChI=1S/C16H18O/c17-13-7-12-16(14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,16-17H,7,12-13H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H18O1
Molecular Weight 226.14
AlogP 3.59
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 20.23
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 56740-71-7
NORMAN SUSDAT
PubChem 92519
ChemSpider 83526.0