Keyword(s): Human Metabolites
Molecule Category Free-form
UNII EG769PG2AX
EPA CompTox DTXSID6060183

Structure

InChI Key FXWFZIRWWNPPOV-UHFFFAOYSA-N
Smiles Nc1c(C=O)cccc1
InChI
InChI=1S/C7H7NO/c8-7-4-2-1-3-6(7)5-9/h1-5H,8H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H7N1O1
Molecular Weight 121.05
AlogP 1.08
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 43.09
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 529-23-7
NORMAN SUSDAT
FDA SRS EG769PG2AX
PubChem 68255
ChemSpider 61553.0