Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40966318

Structure

InChI Key NOYLNCIBDODDPI-UHFFFAOYSA-N
Smiles O=C1C(O)=C(OC1(C)C(O)CCC)C
InChI
InChI=1/C10H16O4/c1-4-5-7(11)10(3)9(13)8(12)6(2)14-10/h7,11-12H,4-5H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H16O4
Molecular Weight 200.1
AlogP 1.29
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 66.76
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 51994-16-2
NORMAN SUSDAT
PubChem 103579