Keyword(s): Human Metabolites
Molecule Category Free-form
UNII PZU8U5VYK2
EPA CompTox DTXSID7060625

Structure

InChI Key ILEIUTCVWLYZOM-UHFFFAOYSA-N
Smiles Cc1ccc(O)c(C=O)c1
InChI
InChI=1S/C8H8O2/c1-6-2-3-8(10)7(4-6)5-9/h2-5,10H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H8O2
Molecular Weight 136.05
AlogP 1.51
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 37.3
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 613-84-3
NORMAN SUSDAT
FDA SRS PZU8U5VYK2
PubChem 69184
ChemSpider 21883.0