Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7052026

Structure

InChI Key ZANQMOGWQBCGBN-UHFFFAOYSA-N
Smiles CCOC(=O)C1C(=CC=CC1(C)C)C
InChI
InChI=1S/C12H18O2/c1-5-14-11(13)10-9(2)7-6-8-12(10,3)4/h6-8,10H,5H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H18O2
Molecular Weight 194.13
AlogP 2.71
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 26.3
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 35044-57-6
NORMAN SUSDAT
PubChem 118199
ChemSpider 105631.0