5-ETHYLPHENAZINIUM ETHYL SULPHATE

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID4065101

Structure

InChI Key VDJKJPMLWJWQIH-UHFFFAOYSA-M
Smiles O=S(=O)([O-])OCC.N=1C=2C=CC=CC2[N+](=C3C=CC=CC13)CC
InChI
InChI=1/C14H13N2.C2H6O4S/c1-2-16-13-9-5-3-7-11(13)15-12-8-4-6-10-14(12)16;1-2-6-7(3,4)5/h3-10H,2H2,1H3;2H2,1H3,(H,3,4,5)/q+1;/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H13N2
Molecular Weight 334.1
AlogP 2.18
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 3.0
Polar Surface Area 83.2
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 10510-77-7
NORMAN SUSDAT
PubChem 82688
CONTENTS