Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 0IE1619UGN
EPA CompTox DTXSID8061474

Structure

InChI Key LNZBSIXPXJKKDF-UHFFFAOYSA-N
Smiles COc1ccc(cc1)C(=O)C=O
InChI
InChI=1S/C9H8O3/c1-12-8-4-2-7(3-5-8)9(11)6-10/h2-6H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H8O3
Molecular Weight 164.05
AlogP 1.08
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 43.37
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 1076-95-5
NORMAN SUSDAT
FDA SRS 0IE1619UGN
PubChem 70643
ChemSpider 63809.0