Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID801008455

Structure

InChI Key ORIMZVQZPYTJKI-UHFFFAOYSA-N
Smiles OC1(C=2C=CC=CC2CC1)CC
InChI
InChI=1/C11H14O/c1-2-11(12)8-7-9-5-3-4-6-10(9)11/h3-6,12H,2,7-8H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H14O
Molecular Weight 162.1
AlogP 2.23
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 20.23
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 88800-93-5
NORMAN SUSDAT
PubChem 3021344