BENZENE, 1,4-BIS(1-ISOCYANATO-1-METHYLETHYL)-

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 76D02Q142P
EPA CompTox DTXSID2073304

Structure

InChI Key AGJCSCSSMFRMFQ-UHFFFAOYSA-N
Smiles CC(C)(N=C=O)c1ccc(cc1)C(C)(C)N=C=O
InChI
InChI=1S/C14H16N2O2/c1-13(2,15-9-17)11-5-7-12(8-6-11)14(3,4)16-10-18/h5-8H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H16N2O2
Molecular Weight 244.12
AlogP 2.83
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 58.86
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 2778-41-8
NORMAN SUSDAT
FDA SRS 76D02Q142P
PubChem 17718
ChemSpider 16746.0
CONTENTS