Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 43A7SQ7ZFR
EPA CompTox DTXSID30965714

Structure

InChI Key LBNWZGLSMCTAQB-UHFFFAOYSA-N
Smiles O=C1OC2(O)C(=C1C)CCC(C)C2
InChI
InChI=1/C10H14O3/c1-6-3-4-8-7(2)9(11)13-10(8,12)5-6/h6,12H,3-5H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H14O3
Molecular Weight 182.09
AlogP 1.37
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Polar Surface Area 46.53
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 514-93-2
NORMAN SUSDAT
FDA SRS 43A7SQ7ZFR
PubChem 156203