Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60941980

Structure

InChI Key NGMGARDIUOMOGH-UHFFFAOYSA-N
Smiles O=C(OC)CC1C=CCC1
InChI
InChI=1/C8H12O2/c1-10-8(9)6-7-4-2-3-5-7/h2,4,7H,3,5-6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H12O2
Molecular Weight 140.08
AlogP 1.52
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 26.3
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 20006-85-3
NORMAN SUSDAT
PubChem 89261