Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID4074568

Structure

InChI Key HMVKMAMIRAVXAN-UHFFFAOYSA-N
Smiles Clc1cccc(Cl)c1N=C=O
InChI
InChI=1S/C7H3Cl2NO/c8-5-2-1-3-6(9)7(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 39920-37-1
NORMAN SUSDAT
PubChem 604537
ChemSpider 30587.0