Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7069524

Structure

InChI Key HQYKQKYCFCRGGW-UHFFFAOYSA-N
Smiles CC(C)c1cc2c3c(cccc3c1n1nc3c4c(cccc14)c(=O)c1c3cc(Cl)cc1)C(=O)c1ccccc21
InChI
InChI=1S/C34H21ClN2O2/c1-17(2)25-16-26-19-7-3-4-8-20(19)33(38)23-10-5-9-22(29(23)26)32(25)37-28-12-6-11-24-30(28)31(36-37)27-15-18(35)13-14-21(27)34(24)39/h3-17H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H21Cl1N2O2
Molecular Weight 524.13
AlogP 8.38
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 51.96
Heavy Atoms 39.0

Cross References

Resources Reference
CAS NUMBER 61900-99-0
NORMAN SUSDAT
PubChem 112774
ChemSpider 101079.0