Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 74Q1671TS1
EPA CompTox DTXSID3060299

Structure

InChI Key VATYWCRQDJIRAI-UHFFFAOYSA-N
Smiles Nc1ccc(C=O)cc1
InChI
InChI=1S/C7H7NO/c8-7-3-1-6(5-9)2-4-7/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 556-18-3
NORMAN SUSDAT
FDA SRS 74Q1671TS1
PubChem 11158
ChemSpider 9425.0