Keyword(s): Human Metabolites
Molecule Category Free-form
UNII OK9DB14PHG
EPA CompTox DTXSID30194441

Structure

InChI Key SMKHTHNACHYZIM-UHFFFAOYSA-N
Smiles CCn1c(C)c(c2c1cccc2)C1(OC(=O)c2c1c(Cl)c(Cl)c(Cl)c2Cl)c1c(C)n(CC)c2c1cccc2
InChI
InChI=1S/C30H24Cl4N2O2/c1-5-35-15(3)22(17-11-7-9-13-19(17)35)30(23-16(4)36(6-2)20-14-10-8-12-18(20)23)24-21(29(37)38-30)25(31)27(33)28(34)26(24)32/h7-14H,5-6H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H24Cl4N2O2
Molecular Weight 584.06
AlogP 9.33
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 36.16
Heavy Atoms 38.0

Cross References

Resources Reference
CAS NUMBER 41621-86-7
NORMAN SUSDAT
FDA SRS OK9DB14PHG
PubChem 6451772
ChemSpider 4954225.0