Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 16G1J12ARB
EPA CompTox DTXSID2041626

Structure

InChI Key POQJHLBMLVTHAU-UHFFFAOYSA-N
Smiles Cc1ccc(C=O)cc1C
InChI
InChI=1S/C9H10O/c1-7-3-4-9(6-10)5-8(7)2/h3-6H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H10O1
Molecular Weight 134.07
AlogP 2.12
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 17.07
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 5973-71-7
NORMAN SUSDAT
FDA SRS 16G1J12ARB
PubChem 22278
ChemSpider 21170540.0