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

Structure

InChI Key HLPPKJYNZGJOBE-FPYGCLRLSA-N
Smiles O=C(OCC1OCCC1)C(=CC)C
InChI
InChI=1/C10H16O3/c1-3-8(2)10(11)13-7-9-5-4-6-12-9/h3,9H,4-7H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H16O3
Molecular Weight 184.11
AlogP 1.67
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 35.53
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 95873-65-7
NORMAN SUSDAT
PubChem 11971404