Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50176007

Structure

InChI Key HOLTZTRNTRXTNX-UHFFFAOYSA-N
Smiles Clc1cc2c(cc1)C(=O)CCN2
InChI
InChI=1S/C9H8ClNO/c10-6-1-2-7-8(5-6)11-4-3-9(7)12/h1-2,5,11H,3-4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H8Cl1N1O1
Molecular Weight 181.03
AlogP 2.34
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Polar Surface Area 29.1
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 21617-15-2
NORMAN SUSDAT
PubChem 88974
ChemSpider 80285.0