Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 5CCG5E8WQM
EPA CompTox DTXSID40215030

Structure

InChI Key IIZIRIMTACCCTC-UHFFFAOYSA-N
Smiles Nc1cc2c(cc1)nc1c(Cl)c(Cl)c(=O)c(Cl)c1o2
InChI
InChI=1S/C12H5Cl3N2O2/c13-7-8(14)11(18)9(15)12-10(7)17-5-2-1-4(16)3-6(5)19-12/h1-3H,16H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H5Cl3N2O2
Molecular Weight 313.94
AlogP 3.84
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Polar Surface Area 69.12
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 6470-15-1
NORMAN SUSDAT
FDA SRS 5CCG5E8WQM
PubChem 80944
ChemSpider 73044.0