Keyword(s): Human Metabolites
Molecule Category Free-form
UNII ET3NB8DS2N
EPA CompTox DTXSID00143628

Structure

InChI Key YKYXORJDSTUCTN-UHFFFAOYSA-N
Smiles Cc1cc(c(O)c(O)c1)C(C)(C)C
InChI
InChI=1S/C11H16O2/c1-7-5-8(11(2,3)4)10(13)9(12)6-7/h5-6,12-13H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H16O2
Molecular Weight 180.12
AlogP 2.7
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Polar Surface Area 40.46
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 1010-99-7
NORMAN SUSDAT
FDA SRS ET3NB8DS2N
PubChem 66095
ChemSpider 59484.0