Keyword(s): Human Metabolites
Molecule Category Free-form
UNII AG7CR8D5J9
EPA CompTox DTXSID60203575

Structure

InChI Key DZJYRRXMXDRAFK-UHFFFAOYSA-N
Smiles CCn1c2ccccc2c2cc3c(cc12)nc1c(Cl)c2oc4c(cc5n(CC)c6ccccc6c5c4)nc2c(Cl)c1o3
InChI
InChI=1S/C34H22Cl2N4O2/c1-3-39-23-11-7-5-9-17(23)19-13-27-21(15-25(19)39)37-31-29(35)34-32(30(36)33(31)41-27)38-22-16-26-20(14-28(22)42-34)18-10-6-8-12-24(18)40(26)4-2/h5-16H,3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H22Cl2N4O2
Molecular Weight 588.11
AlogP 9.36
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 2.0
Polar Surface Area 53.04
Heavy Atoms 42.0

Cross References

Resources Reference
CAS NUMBER 55034-80-5
NORMAN SUSDAT
FDA SRS AG7CR8D5J9
PubChem 56842088
ChemSpider 21161609.0