Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 5DS86BZT5W
EPA CompTox DTXSID20212042

Structure

InChI Key BHYVHYPBRYOMGC-UHFFFAOYSA-N
Smiles CCOC(=O)c1ccc(C=O)cc1
InChI
InChI=1S/C10H10O3/c1-2-13-10(12)9-5-3-8(7-11)4-6-9/h3-7H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H10O3
Molecular Weight 178.06
AlogP 1.68
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 43.37
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 6287-86-1
NORMAN SUSDAT
FDA SRS 5DS86BZT5W
PubChem 80498
ChemSpider 72698.0