Keyword(s): Human Metabolites
Molecule Category Free-form
UNII KH86K8FHZ2
EPA CompTox DTXSID1061522

Structure

InChI Key CSDSSGBPEUDDEE-UHFFFAOYSA-N
Smiles O=Cc1ccccn1
InChI
InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H5N1O1
Molecular Weight 107.04
AlogP 0.89
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 29.96
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 1121-60-4
NORMAN SUSDAT
FDA SRS KH86K8FHZ2
PubChem 14273
ChemSpider 13635.0