Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID4067010

Structure

InChI Key CQYMOXYSVSNADQ-UHFFFAOYSA-N
Smiles CC(C)CCc1cc2c(cc1)C(=O)c1c(cccc1)C2=O
InChI
InChI=1S/C19H18O2/c1-12(2)7-8-13-9-10-16-17(11-13)19(21)15-6-4-3-5-14(15)18(16)20/h3-6,9-12H,7-8H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H18O2
Molecular Weight 278.13
AlogP 4.05
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 34.14
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 24646-67-1
NORMAN SUSDAT
PubChem 90569
ChemSpider 81775.0