Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID201004748

Structure

InChI Key LTCVMBPRCIDPHB-UHFFFAOYSA-N
Smiles O=C(OCC)C1OC1C2CCC(=CC2C)C
InChI
InChI=1/C13H20O3/c1-4-15-13(14)12-11(16-12)10-6-5-8(2)7-9(10)3/h7,9-12H,4-6H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H20O3
Molecular Weight 224.14
AlogP 2.31
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 38.83
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 84473-78-9
NORMAN SUSDAT
PubChem 5743838