Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70242950

Structure

InChI Key WTZQBZUVIDGHKE-UHFFFAOYSA-N
Smiles O=C1C=C(Cl)C=2C=C(NC=3C=CC=C(Cl)C3)C=4C(=O)C=C(Cl)C5=CC(NC=6C=CC=C(Cl)C6)=C1C2C54
InChI
InChI=1/C28H14Cl4N2O2/c29-13-3-1-5-15(7-13)33-21-9-17-19(31)12-24(36)28-22(34-16-6-2-4-14(30)8-16)10-18-20(32)11-23(35)27(21)25(18)26(17)28/h1-12,33-34H

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H14Cl4N2O2
Molecular Weight 549.98
AlogP 9.19
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 58.2
Heavy Atoms 36.0

Cross References

Resources Reference
CAS NUMBER 97404-17-6
NORMAN SUSDAT