Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1070018

Structure

InChI Key JLANNKKWKSPTRQ-UHFFFAOYSA-N
Smiles CCn1c2ccccc2c2c1ccc(c2)N=C1C(=C(Cl)C(=Nc2ccc3n(CC)c4c(cccc4)c3c2)C(=C1Cl)Cl)Cl
InChI
InChI=1S/C34H24Cl4N4/c1-3-41-25-11-7-5-9-21(25)23-17-19(13-15-27(23)41)39-33-29(35)31(37)34(32(38)30(33)36)40-20-14-16-28-24(18-20)22-10-6-8-12-26(22)42(28)4-2/h5-18H,3-4H2,1-2H3/b39-33-,40-34+

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H24Cl4N4
Molecular Weight 628.08
AlogP 11.18
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 34.58
Heavy Atoms 42.0

Cross References

Resources Reference
CAS NUMBER 63870-33-7
NORMAN SUSDAT
PubChem 173983
ChemSpider 21162084.0