Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 9EML25568K
EPA CompTox DTXSID60865238

Structure

InChI Key BPDBLWKFVXHGFT-UHFFFAOYSA-N
Smiles O=C(Cl)C=1C(=NOC1C)C=2C=CC=CC2Cl
InChI
InChI=1/C11H7Cl2NO2/c1-6-9(11(13)15)10(14-16-6)7-4-2-3-5-8(7)12/h2-5H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H7Cl2NO2
Molecular Weight 254.99
AlogP 3.68
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 43.1
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 25629-50-9
NORMAN SUSDAT
FDA SRS 9EML25568K
PubChem 96590