Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 2X7WG8GU66
EPA CompTox DTXSID9062273

Structure

InChI Key DYKCNMUCTREDMF-UHFFFAOYSA-N
Smiles Cc1c(O)ccc(c1)C(C)(C)CC(C)(C)C
InChI
InChI=1S/C15H24O/c1-11-9-12(7-8-13(11)16)15(5,6)10-14(2,3)4/h7-9,16H,10H2,1-6H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H24O1
Molecular Weight 220.18
AlogP 4.41
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 20.23
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 2219-84-3
NORMAN SUSDAT
FDA SRS 2X7WG8GU66
PubChem 75206
ChemSpider 67751.0