3-(2-METHOXYETHYL)-2-METHYL-5-PHENYLBENZOXAZOLIUM P-TOLUENESULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID4069686

Structure

InChI Key HMHRSYYUNKHLLK-UHFFFAOYSA-M
Smiles O=S(=O)([O-])C1=CC=C(C=C1)C.O1C2=CC=C(C=C2[N+](=C1C)CCOC)C=3C=CC=CC3
InChI
InChI=1/C17H18NO2.C7H8O3S/c1-13-18(10-11-19-2)16-12-15(8-9-17(16)20-13)14-6-4-3-5-7-14;1-6-2-4-7(5-3-6)11(8,9)10/h3-9,12H,10-11H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H18NO2
Molecular Weight 439.15
AlogP 5.04
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 5.0
Polar Surface Area 82.66
Heavy Atoms 31.0

Cross References

Resources Reference
CAS NUMBER 63123-41-1
NORMAN SUSDAT
PubChem 113023
CONTENTS