Keyword(s): Human Metabolites
Molecule Category Free-form
UNII R5TCC7VX7J
EPA CompTox DTXSID60205771

Structure

InChI Key XMXCRJLWEKHZAV-UHFFFAOYSA-N
Smiles C#Cc1cc2c(OCO2)cc1
InChI
InChI=1S/C9H6O2/c1-2-7-3-4-8-9(5-7)11-6-10-8/h1,3-5H,6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H6O2
Molecular Weight 146.04
AlogP 1.4
Hydrogen Bond Acceptor 2.0
Polar Surface Area 18.46
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 57134-53-9
NORMAN SUSDAT
FDA SRS R5TCC7VX7J
PubChem 92680
ChemSpider 83663.0