Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 33BGY95BXH
EPA CompTox DTXSID00187426

Structure

InChI Key CDGCUPPKLDOYGV-UHFFFAOYSA-N
Smiles CCN(C(=O)Cl)c1ccccc1
InChI
InChI=1S/C9H10ClNO/c1-2-11(9(10)12)8-6-4-3-5-7-8/h3-7H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H10Cl1N1O1
Molecular Weight 183.05
AlogP 2.87
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 20.31
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 33758-39-3
NORMAN SUSDAT
FDA SRS 33BGY95BXH
PubChem 96376
ChemSpider 86999.0