Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 88A3S7RG98
EPA CompTox DTXSID50197611

Structure

InChI Key IHCCAYCGZOLTEU-UHFFFAOYSA-N
Smiles C1=COC=C1C(=O)O
InChI
InChI=1S/C5H4O3/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7)

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H4O3
Molecular Weight 112.02
AlogP 0.98
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 50.44
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 488-93-7
NORMAN SUSDAT
FDA SRS 88A3S7RG98
PubChem 10268
ChemSpider 9849.0