Keyword(s): Human Metabolites
Molecule Category Free-form
UNII BMH358YGW4
EPA CompTox DTXSID4063826

Structure

InChI Key PEQMJVGRHNZPAM-UHFFFAOYSA-N
Smiles Clc1cc(N=C=O)c(Cl)cc1
InChI
InChI=1S/C7H3Cl2NO/c8-5-1-2-6(9)7(3-5)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 5392-82-5
NORMAN SUSDAT
FDA SRS BMH358YGW4
PubChem 79360
ChemSpider 30587.0