Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 320UN7XZYN
EPA CompTox DTXSID00173187

Structure

InChI Key LMIQERWZRIFWNZ-UHFFFAOYSA-N
Smiles C1=CC2=C(C=CN2)C=C1O
InChI
InChI=1S/C8H7NO/c10-7-1-2-8-6(5-7)3-4-9-8/h1-5,9-10H

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H7N1O1
Molecular Weight 133.05
AlogP 1.87
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 2.0
Polar Surface Area 36.02
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 1953-54-4
NORMAN SUSDAT
FDA SRS 320UN7XZYN
PubChem 16054
ChemSpider 15244.0