Keyword(s): Human Metabolites
Molecule Category Free-form
UNII TI8LRS7LDS
EPA CompTox DTXSID6052035

Structure

InChI Key KBYHWUXTLMRZHL-UHFFFAOYSA-N
Smiles CC(C)C1OCOCC1(C)C
InChI
InChI=1S/C9H18O2/c1-7(2)8-9(3,4)5-10-6-11-8/h7-8H,5-6H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H18O2
Molecular Weight 158.13
AlogP 2.04
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 18.46
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 3583-00-4
NORMAN SUSDAT
FDA SRS TI8LRS7LDS
PubChem 96021
ChemSpider 86685.0