Keyword(s): Human Metabolites
Molecule Category Free-form
UNII MUV6GV10SL
EPA CompTox DTXSID00862145

Structure

InChI Key JESIHYIJKKUWIS-UHFFFAOYSA-N
Smiles CC(O)c1ccc(C)cc1
InChI
InChI=1S/C9H12O/c1-7-3-5-9(6-4-7)8(2)10/h3-6,8,10H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H12O1
Molecular Weight 136.09
AlogP 2.05
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 20.23
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 536-50-5
NORMAN SUSDAT
FDA SRS MUV6GV10SL
PubChem 10817
ChemSpider 21105886.0