Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 8GMK8QL99V
EPA CompTox DTXSID0066822

Structure

InChI Key JQYUQKRFSSSGJM-UHFFFAOYSA-N
Smiles COC(=O)c1c(O)ccc(C)c1
InChI
InChI=1S/C9H10O3/c1-6-3-4-8(10)7(5-6)9(11)12-2/h3-5,10H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H10O3
Molecular Weight 166.06
AlogP 1.49
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 46.53
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 22717-57-3
NORMAN SUSDAT
FDA SRS 8GMK8QL99V
PubChem 89802
ChemSpider 81056.0