Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID401001538

Structure

InChI Key YZIARINZNCQJKR-UHFFFAOYSA-N
Smiles ClC=1N=C(N=C(N1)N(CCCOC)C2CC(NC(C)(C)C2)(C)C)N(CCCOC)C3CC(NC(C)(C)C3)(C)C
InChI
InChI=1/C29H54ClN7O2/c1-26(2)17-21(18-27(3,4)34-26)36(13-11-15-38-9)24-31-23(30)32-25(33-24)37(14-12-16-39-10)22-19-28(5,6)35-29(7,8)20-22/h21-22,34-35H,11-20H2,1-10H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H54ClN7O2
Molecular Weight 567.4
AlogP 4.83
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 12.0
Polar Surface Area 87.67
Heavy Atoms 39.0

Cross References

Resources Reference
CAS NUMBER 80804-88-2
NORMAN SUSDAT
PubChem 11970672