4-(4-{4-[4-({2-(2,4-DICHLOROPHENYL)-2-[(1H-1,2,4-TRIAZOL-1-YL)METHYL]-1,3-DIOXOLAN-4-YL}METHOXY)PHENYL]PIPERAZIN-1-YL}PHENYL)-2-(3-HYDROXYBUTAN-2-YL)-2,4-DIHYDRO-3H-1,2,4-TRIAZOL-3-ONE (HYDROXY ITRACONAZOL)E

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00920835

Structure

InChI Key ISJVOEOJQLKSJU-UHFFFAOYSA-N
Smiles CC(C(C)O)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl
InChI
InChI=1S/C35H38Cl2N8O5/c1-24(25(2)46)45-34(47)44(23-40-45)29-6-4-27(5-7-29)41-13-15-42(16-14-41)28-8-10-30(11-9-28)48-18-31-19-49-35(50-31,20-43-22-38-21-39-43)32-12-3-26(36)17-33(32)37/h3-12,17,21-25,31,46H,13-16,18-20H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H38Cl2N8O5
Molecular Weight 720.23
AlogP 4.55
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 11.0
Polar Surface Area 124.93
Heavy Atoms 50.0

Cross References

Resources Reference
CAS NUMBER 112559-91-8
NORMAN SUSDAT
PubChem 108222
ChemSpider 97291.0
CONTENTS