Keyword(s): Human Metabolites
Molecule Category Free-form
UNII D39LMG3LCC
EPA CompTox DTXSID00236125

Structure

InChI Key SWTCCCJQNPGXLQ-UHFFFAOYSA-N
Smiles CCCCOC(C)OCCCC
InChI
InChI=1S/C10H22O2/c1-4-6-8-11-10(3)12-9-7-5-2/h10H,4-9H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H22O2
Molecular Weight 174.16
AlogP 2.97
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 18.46
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 871-22-7
NORMAN SUSDAT
FDA SRS D39LMG3LCC
PubChem 79117
ChemSpider 71448.0