Keyword(s): Human Metabolites
Molecule Category Free-form
UNII JHP5GX8YER
EPA CompTox DTXSID3064435

Structure

InChI Key JTBVPDCDRKNIFU-UHFFFAOYSA-N
Smiles Clc1cc(NC=O)c(Cl)cc1
InChI
InChI=1S/C7H5Cl2NO/c8-5-1-2-6(9)7(3-5)10-4-11/h1-4H,(H,10,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H5Cl2N1O1
Molecular Weight 188.97
AlogP 3.21
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 32.59
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 6639-55-0
NORMAN SUSDAT
FDA SRS JHP5GX8YER
PubChem 81141
ChemSpider 73207.0