Keyword(s): Human Metabolites
Molecule Category Free-form
UNII HQW38XP2JL
EPA CompTox DTXSID50171572

Structure

InChI Key LDQYTDPXIMNESL-UHFFFAOYSA-N
Smiles CCCc1ccc(O)c(C)c1
InChI
InChI=1S/C10H14O/c1-3-4-9-5-6-10(11)8(2)7-9/h5-7,11H,3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H14O1
Molecular Weight 150.1
AlogP 2.65
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 20.23
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 18441-56-0
NORMAN SUSDAT
FDA SRS HQW38XP2JL
PubChem 87643
ChemSpider 79068.0