Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40232606

Structure

InChI Key RCNZXFQYVXUHBN-UHFFFAOYSA-N
Smiles CCCC(CCO)(CCO)c1ccccc1
InChI
InChI=1S/C14H22O2/c1-2-8-14(9-11-15,10-12-16)13-6-4-3-5-7-13/h3-7,15-16H,2,8-12H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H22O2
Molecular Weight 222.16
AlogP 2.49
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 40.46
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 83763-12-6
NORMAN SUSDAT
PubChem 97362
ChemSpider 87880.0