Keyword(s): Human Metabolites
Molecule Category Free-form
UNII AT2US7D3CQ
EPA CompTox DTXSID40180355

Structure

InChI Key YMCIVAPEOZDEGH-UHFFFAOYSA-N
Smiles Clc1ccc2NCCc2c1
InChI
InChI=1S/C8H8ClN/c9-7-1-2-8-6(5-7)3-4-10-8/h1-2,5,10H,3-4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H8Cl1N1
Molecular Weight 153.03
AlogP 2.31
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Polar Surface Area 12.03
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 25658-80-4
NORMAN SUSDAT
FDA SRS AT2US7D3CQ
PubChem 117596
ChemSpider 74962.0