Keyword(s): Human Metabolites
Molecule Category Free-form
UNII C79T9U9658
EPA CompTox DTXSID2075182

Structure

InChI Key YHGNXEIQSHICNK-UHFFFAOYSA-N
Smiles C(c1ccco1)c1ccco1
InChI
InChI=1S/C9H8O2/c1-3-8(10-5-1)7-9-4-2-6-11-9/h1-6H,7H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H8O2
Molecular Weight 148.05
AlogP 2.46
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 26.28
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 1197-40-6
NORMAN SUSDAT
FDA SRS C79T9U9658
PubChem 70972
ChemSpider 64133.0