Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 4GXH7ZBU3C
EPA CompTox DTXSID50205088

Structure

InChI Key CJFQIVAOBBTJCI-UHFFFAOYSA-N
Smiles COc1c(OC)c(O)c(cc1)C(=O)O
InChI
InChI=1S/C9H10O5/c1-13-6-4-3-5(9(11)12)7(10)8(6)14-2/h3-4,10H,1-2H3,(H,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H10O5
Molecular Weight 198.05
AlogP 1.11
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 75.99
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 5653-46-3
NORMAN SUSDAT
FDA SRS 4GXH7ZBU3C
PubChem 79737
ChemSpider 72036.0