Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40239690

Structure

InChI Key HNIRLTDJIGVHOG-UHFFFAOYSA-N
Smiles CCCCCOCCc1ccccc1
InChI
InChI=1S/C13H20O/c1-2-3-7-11-14-12-10-13-8-5-4-6-9-13/h4-6,8-9H,2-3,7,10-12H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H20O1
Molecular Weight 192.15
AlogP 3.44
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 9.23
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 93804-60-5
NORMAN SUSDAT
PubChem 3022447
ChemSpider 2288947.0