Keyword(s): Human Metabolites
Molecule Category Free-form
UNII TL3J7NC8YC
EPA CompTox DTXSID5059115

Structure

InChI Key SJUKJZSTBBSGHF-UHFFFAOYSA-N
Smiles NCc1c(Cl)cc(Cl)cc1
InChI
InChI=1S/C7H7Cl2N/c8-6-2-1-5(4-10)7(9)3-6/h1-3H,4,10H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H7Cl2N1
Molecular Weight 175.0
AlogP 2.45
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 26.02
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 95-00-1
NORMAN SUSDAT
FDA SRS TL3J7NC8YC
PubChem 1485
ChemSpider 1440.0