Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Y9ET3S77J6
EPA CompTox DTXSID90172881

Structure

InChI Key UIOMNPYQUBMBOJ-UHFFFAOYSA-N
Smiles COc1c(OC)c(O)c(C=O)cc1
InChI
InChI=1S/C9H10O4/c1-12-7-4-3-6(5-10)8(11)9(7)13-2/h3-5,11H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H10O4
Molecular Weight 182.06
AlogP 1.22
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 55.76
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 19283-70-6
NORMAN SUSDAT
FDA SRS Y9ET3S77J6
PubChem 87999
ChemSpider 79388.0