Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID5052337

Structure

InChI Key QIRQXZYFSAUIFV-UHFFFAOYSA-N
Smiles O=C(CC1CCC=C1)OC2CCCCC2
InChI
InChI=1S/C13H20O2/c14-13(10-11-6-4-5-7-11)15-12-8-2-1-3-9-12/h4,6,11-12H,1-3,5,7-10H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H20O2
Molecular Weight 208.15
AlogP 3.22
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 26.3
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 65405-69-8
NORMAN SUSDAT
PubChem 103376
ChemSpider 93343.0