Keyword(s): Human Metabolites
Molecule Category Free-form
UNII CC5XC2T8UZ
EPA CompTox DTXSID00161408

Structure

InChI Key ZJRBRKUGRKKZOO-UHFFFAOYSA-N
Smiles OCc1ncccc1O
InChI
InChI=1S/C6H7NO2/c8-4-5-6(9)2-1-3-7-5/h1-3,8-9H,4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H7N1O2
Molecular Weight 125.05
AlogP 0.28
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 53.35
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 14047-53-1
NORMAN SUSDAT
FDA SRS CC5XC2T8UZ
PubChem 84169
ChemSpider 75932.0