UREA, N-(3-ISOCYANATOMETHYLPHENYL)-N'-[[[4-[[[(3-ISOCYANATOMETHYLPHENYL)AMINO]CARBONYL]AMINO]PHENYL]METHYL]PHENYL]-

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6072263

Structure

InChI Key XLFQDVBEZHKQDT-UHFFFAOYSA-N
Smiles O=C=NCc1cc(NC(=O)Nc2ccc(Cc3ccccc3NC(=O)Nc3cccc(CN=C=O)c3)cc2)ccc1
InChI
InChI=1S/C31H26N6O4/c38-20-32-18-23-5-3-8-27(16-23)35-30(40)34-26-13-11-22(12-14-26)15-25-7-1-2-10-29(25)37-31(41)36-28-9-4-6-24(17-28)19-33-21-39/h1-14,16-17H,15,18-19H2,(H2,34,35,40)(H2,36,37,41)

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H26N6O4
Molecular Weight 546.2
AlogP 6.26
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 10.0
Polar Surface Area 148.1
Heavy Atoms 41.0

Cross References

Resources Reference
CAS NUMBER 71130-76-2
NORMAN SUSDAT
PubChem 172742
ChemSpider 150885.0
CONTENTS