Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID3051753

Structure

InChI Key SICLLPHPVFCNTJ-UHFFFAOYSA-N
Smiles CC1(C)CC2(CC(C)(C)c3ccc(O)cc23)c2cc(O)ccc12
InChI
InChI=1S/C21H24O2/c1-19(2)11-21(17-9-13(22)5-7-15(17)19)12-20(3,4)16-8-6-14(23)10-18(16)21/h5-10,22-23H,11-12H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H24O2
Molecular Weight 308.18
AlogP 4.75
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Polar Surface Area 40.46
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 127379-84-4
NORMAN SUSDAT
PubChem 74071
ChemSpider 66689.0