Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30888772

Structure

InChI Key LDUYDLGCMTVIIO-VOTSOKGWSA-N
Smiles CC/C=C/CCOC(CC)OC
InChI
InChI=1S/C10H20O2/c1-4-6-7-8-9-12-10(5-2)11-3/h6-7,10H,4-5,8-9H2,1-3H3/b7-6+

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H20O2
Molecular Weight 172.15
AlogP 2.74
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 18.46
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 97358-54-8
NORMAN SUSDAT
PubChem 6366609
ChemSpider 4897087.0