Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40864840

Structure

InChI Key QLRNLHNEZFMRSR-UHFFFAOYSA-N
Smiles CCC(C)(O)C=CC=C(C)C
InChI
InChI=1/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h6-8,11H,5H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H18O1
Molecular Weight 154.14
AlogP 2.67
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 20.23
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 18479-54-4
NORMAN SUSDAT
PubChem 6537988
ChemSpider 5020894.0