Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20335588

Structure

InChI Key JKFZLMPBXBMSPD-UHFFFAOYSA-N
Smiles CCC(C)c1cc(ccc1O)C(C)(C)C
InChI
InChI=1S/C14H22O/c1-6-10(2)12-9-11(14(3,4)5)7-8-13(12)15/h7-10,15H,6H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H22O1
Molecular Weight 206.17
AlogP 4.2
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 20.23
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 51390-14-8
NORMAN SUSDAT
PubChem 526207
ChemSpider 458735.0