Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 0NQ136C313
EPA CompTox DTXSID0047165

Structure

InChI Key SWUIQEBPZIHZQS-UHFFFAOYSA-N
Smiles Cc1ccc2OCC(=O)COc2c1
InChI
InChI=1S/C10H10O3/c1-7-2-3-9-10(4-7)13-6-8(11)5-12-9/h2-4H,5-6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H10O3
Molecular Weight 178.06
AlogP 1.34
Hydrogen Bond Acceptor 3.0
Polar Surface Area 35.53
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 28940-11-6
NORMAN SUSDAT
FDA SRS 0NQ136C313
PubChem 120101
ChemSpider 107218.0