Keyword(s): Human Metabolites
Molecule Category Free-form
UNII L4Z76VHS8D
EPA CompTox DTXSID2059196

Structure

InChI Key CPXCDEMFNPKOEF-UHFFFAOYSA-N
Smiles COC(=O)c1cc(C)ccc1
InChI
InChI=1S/C9H10O2/c1-7-4-3-5-8(6-7)9(10)11-2/h3-6H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H10O2
Molecular Weight 150.07
AlogP 1.78
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 26.3
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 99-36-5
NORMAN SUSDAT
FDA SRS L4Z76VHS8D
PubChem 7435
ChemSpider 7157.0