Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Q168P7RG3B
EPA CompTox DTXSID4064503

Structure

InChI Key LYKDOWJROLHYOT-UHFFFAOYSA-N
Smiles CC(=O)c1ccc(C)cc1O
InChI
InChI=1S/C9H10O2/c1-6-3-4-8(7(2)10)9(11)5-6/h3-5,11H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H10O2
Molecular Weight 150.07
AlogP 1.9
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 37.3
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 6921-64-8
NORMAN SUSDAT
FDA SRS Q168P7RG3B
PubChem 81338
ChemSpider 21170123.0