Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 3YNQ9EN6RL
EPA CompTox DTXSID90181817

Structure

InChI Key IUDKTVXSXWAKJO-UHFFFAOYSA-N
Smiles CCOC(=O)Cc1ncccc1
InChI
InChI=1S/C9H11NO2/c1-2-12-9(11)7-8-5-3-4-6-10-8/h3-6H,2,7H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H11N1O2
Molecular Weight 165.08
AlogP 1.19
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 39.19
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 2739-98-2
NORMAN SUSDAT
FDA SRS 3YNQ9EN6RL
PubChem 75960
ChemSpider 68463.0