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

Structure

InChI Key PECHYQPZTGMBNW-UHFFFAOYSA-N
Smiles O=C(OC(C)C)C(OC1=CC=C(Cl)C=C1C)C
InChI
InChI=1/C13H17ClO3/c1-8(2)16-13(15)10(4)17-12-6-5-11(14)7-9(12)3/h5-8,10H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H17ClO3
Molecular Weight 256.09
AlogP 3.37
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 35.53
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 94158-72-2
NORMAN SUSDAT
PubChem 3023820