Keyword(s): Human Metabolites
Molecule Category Free-form
UNII K7G66I59XC
EPA CompTox DTXSID00201050

Structure

InChI Key LUOAEJWSKPQLJD-UHFFFAOYSA-N
Smiles COc1cc(CO)cc(OC)c1O
InChI
InChI=1S/C9H12O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-4,10-11H,5H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H12O4
Molecular Weight 184.07
AlogP 0.9
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 58.92
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 530-56-3
NORMAN SUSDAT
FDA SRS K7G66I59XC
PubChem 10741
ChemSpider 10288.0