2-BENZYL-1,3-DIOXEPANE

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40886941

Structure

InChI Key FIXAVJPGCQZCRA-UHFFFAOYSA-N
Smiles O1CCCCOC1CC=2C=CC=CC2
InChI
InChI=1/C12H16O2/c1-2-6-11(7-3-1)10-12-13-8-4-5-9-14-12/h1-3,6-7,12H,4-5,8-10H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H16O2
Molecular Weight 192.12
AlogP 2.38
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 18.46
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 67845-49-2
NORMAN SUSDAT
PubChem 12320315
CONTENTS