Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 73AJ7QL41Q
EPA CompTox DTXSID00210465

Structure

InChI Key HSCVIIISAAEVQT-UHFFFAOYSA-N
Smiles CCCOC(=O)c1ccco1
InChI
InChI=1S/C8H10O3/c1-2-5-11-8(9)7-4-3-6-10-7/h3-4,6H,2,5H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H10O3
Molecular Weight 154.06
AlogP 1.85
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 39.44
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 615-10-1
NORMAN SUSDAT
FDA SRS 73AJ7QL41Q
PubChem 11982
ChemSpider 11487.0