Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10939736

Structure

InChI Key APJRQJNSYFWQJD-UHFFFAOYSA-N
Smiles O=C(OCCOC(=O)C=CC)C=CC
InChI
InChI=1/C10H14O4/c1-3-5-9(11)13-7-8-14-10(12)6-4-2/h3-6H,7-8H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H14O4
Molecular Weight 198.09
AlogP 1.23
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 52.6
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 18360-63-9
NORMAN SUSDAT
PubChem 86708