PROPANEDINITRILE, 2,2'-(2,5-CYCLOHEXADIENE-1,4-DIYLIDENE)BIS-

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII HC6FB4H2KW
EPA CompTox DTXSID5061748

Structure

InChI Key PCCVSPMFGIFTHU-UHFFFAOYSA-N
Smiles N#CC(=c1ccc(=C(C#N)C#N)cc1)C#N
InChI
InChI=1S/C12H4N4/c13-5-11(6-14)9-1-2-10(4-3-9)12(7-15)8-16/h1-4H

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H4N4
Molecular Weight 204.04
AlogP 0.08
Hydrogen Bond Acceptor 4.0
Polar Surface Area 95.16
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 1518-16-7
NORMAN SUSDAT
FDA SRS HC6FB4H2KW
PubChem 73697
ChemSpider 66342.0
CONTENTS