Keyword(s): Human Metabolites
Molecule Category Free-form
UNII XQ599P1UOI
EPA CompTox DTXSID20867137

Structure

InChI Key AILFSZXBRNLVHY-UHFFFAOYSA-N
Smiles O=C1C(OCC)=C(OC1C)C
InChI
InChI=1/C8H12O3/c1-4-10-8-6(3)11-5(2)7(8)9/h5H,4H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H12O3
Molecular Weight 156.08
AlogP 1.24
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 35.53
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 65330-49-6
NORMAN SUSDAT
FDA SRS XQ599P1UOI
PubChem 3017596