Keyword(s): Human Metabolites
Molecule Category Free-form
UNII QR6QV3EC23
EPA CompTox DTXSID9060732

Structure

InChI Key CPPGZWWUPFWALU-UHFFFAOYSA-N
Smiles Cc1cccc(c1)N=C=O
InChI
InChI=1S/C8H7NO/c1-7-3-2-4-8(5-7)9-6-10/h2-5H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H7N1O1
Molecular Weight 133.05
AlogP 1.96
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 29.43
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 621-29-4
NORMAN SUSDAT
FDA SRS QR6QV3EC23
PubChem 69303
ChemSpider 62514.0