Keyword(s): Human Metabolites
Molecule Category Free-form
UNII D2G6YUK7ZJ
EPA CompTox DTXSID7060380

Structure

InChI Key XCRPPAPDRUBKRJ-UHFFFAOYSA-N
Smiles [O-]c1cc2[nH+]cccc2cc1
InChI
InChI=1S/C9H7NO/c11-8-4-3-7-2-1-5-10-9(7)6-8/h1-6,11H

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H7N1O1
Molecular Weight 145.05
AlogP 1.94
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Polar Surface Area 33.12
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 580-20-1
NORMAN SUSDAT
FDA SRS D2G6YUK7ZJ
ChemSpider 10900.0