Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID201003176

Structure

InChI Key IRIRHXXUSZTSTF-UHFFFAOYSA-N
Smiles OC1=COC(OC=C1N)(C)C
InChI
InChI=1/C7H11NO3/c1-7(2)10-3-5(8)6(9)4-11-7/h3-4,9H,8H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H11NO3
Molecular Weight 157.07
AlogP 0.97
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Polar Surface Area 64.71
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 83168-63-2
NORMAN SUSDAT
PubChem 11970710