Keyword(s): Human Metabolites
Molecule Category Free-form
UNII S77YM77P92
EPA CompTox DTXSID00181762

Structure

InChI Key WWCVTBASZDLZAC-UHFFFAOYSA-N
Smiles COc1cc(OC)cc(OCCO)c1
InChI
InChI=1S/C10H14O4/c1-12-8-5-9(13-2)7-10(6-8)14-4-3-11/h5-7,11H,3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H14O4
Molecular Weight 198.09
AlogP 1.07
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 47.92
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 27318-86-1
NORMAN SUSDAT
FDA SRS S77YM77P92