Keyword(s): Human Metabolites
Molecule Category Free-form
UNII K6LG66ON3H
EPA CompTox DTXSID40967840

Structure

InChI Key ARHWUYVUNJLMRR-UHFFFAOYSA-N
Smiles O=C1C(O)=C(C)CC1CC
InChI
InChI=1/C8H12O2/c1-3-6-4-5(2)7(9)8(6)10/h6,9H,3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H12O2
Molecular Weight 140.08
AlogP 1.82
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 37.3
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 71608-11-2
NORMAN SUSDAT
FDA SRS K6LG66ON3H
PubChem 65427