Keyword(s): Human Metabolites
Molecule Category Free-form
UNII M3WV5E5JWJ
EPA CompTox DTXSID00211356

Structure

InChI Key NYJYFSGMYHSTNZ-UHFFFAOYSA-N
Smiles Cc1ccc(cc1)N=O
InChI
InChI=1S/C7H7NO/c1-6-2-4-7(8-9)5-3-6/h2-5H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H7N1O1
Molecular Weight 121.05
AlogP 2.39
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 29.43
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 623-11-0
NORMAN SUSDAT
FDA SRS M3WV5E5JWJ
PubChem 12166
ChemSpider 11666.0