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

Structure

InChI Key CCFAGRVEHSCROQ-UHFFFAOYSA-N
Smiles OCC(O)C(O)c1ccccc1
InChI
InChI=1S/C9H12O3/c10-6-8(11)9(12)7-4-2-1-3-5-7/h1-5,8-12H,6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H12O3
Molecular Weight 168.08
AlogP 0.07
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 60.69
Molecular species None
Aromatic Rings 1.0
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 16354-95-3
NORMAN SUSDAT