Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID2067878

Structure

InChI Key XEFUJGURFLOFAN-UHFFFAOYSA-N
Smiles Clc1cc(Cl)cc(c1)N=C=O
InChI
InChI=1S/C7H3Cl2NO/c8-5-1-6(9)3-7(2-5)10-4-11/h1-3H

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H3Cl2N1O1
Molecular Weight 186.96
AlogP 2.96
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 29.43
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 34893-92-0
NORMAN SUSDAT
PubChem 94460
ChemSpider 85245.0