Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID2071366

Structure

InChI Key CCJCCAFGRJMKIR-UHFFFAOYSA-N
Smiles CCc1ccc2c(O)c3CCCCc3c(O)c2c1
InChI
InChI=1S/C16H18O2/c1-2-10-7-8-13-14(9-10)16(18)12-6-4-3-5-11(12)15(13)17/h7-9,17-18H,2-6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H18O2
Molecular Weight 242.13
AlogP 3.69
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 40.46
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 68279-54-9
NORMAN SUSDAT
PubChem 109958
ChemSpider 98768.0